Formula of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide (C20H18N2O4)
Identification of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide Chemical Compound
Chemical Formula | C20H18N2O4 |
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Molecular Weight | 350.36792 g/mol |
IUPAC Name | N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide |
SMILES String | Cc4cc3cc(CC(=O)NCc2ccc1OCOc1c2)ccc3[nH]c4=O |
InChI | InChI=1S/C20H18N2O4/c1-12-6-15-7-13(2-4-16(15)22-20(12)24)9-19(23)21-10-14-3-5-17-18(8-14)26-11-25-17/h2-8H,9-11H2,1H3,(H,21,23)(H,22,24) |
InChIKey | ZBIXMAKJJKHTCZ-UHFFFAOYSA-N |
Chemical Formula Description
The N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide molecule contains a total of 44 atom(s). There are 18 Hydrogen atom(s), 20 Carbon atom(s), 2 Nitrogen atom(s), and 4 Oxygen atom(s). A chemical formula of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide can therefore be written as:
C20H18N2O4
The chemical formula of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide Molecule
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Structure Data File (SDF/MOL File) of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
The structure data file (SDF/MOL File) of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is available for download in the SDF page of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide providing the information about the atoms, bonds, connectivity and coordinates of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide, which is not completely available in the chemical formula representation. The N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
The chemical structure image of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is available in chemical structure page of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide and the chemical bonds that hold the atoms together.
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Molecular weight of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
The molecular weight of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is available in molecular weight page of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide.
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InChI (IUPAC International Chemical Identifier) information of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is:
InChI=1S/C20H18N2O4/c1-12-6-15-7-13(2-4-16(15)22-20(12)24)9-19(23)21-10-14-3-5-17-18(8-14)26-11-25-17/h2-8H,9-11H2,1H3,(H,21,23)(H,22,24)
It can provide a standard way to encode the molecular information of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide is:
InChIKey=ZBIXMAKJJKHTCZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide, but it needs to be linked to the full InChI to get back to the original structure of the N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide
The N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide including the registry numbers is given below, if available:
None available.
N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide? |
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C20H18N2O4 |
How many atoms and what are they in the N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide structure? |
44 atom(s) - 18 Hydrogen atom(s), 20 Carbon atom(s), 2 Nitrogen atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what are they in the N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide structure? |
47 bond(s) - 29 non-H bond(s), 15 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 1 ten-membered ring(s), 2 secondary amide(s) (aliphatic), and 2 ether(s) (aromatic) |
What’s the molecular weight of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide? |
350.36792 g/mol |
What’s the SMILES string of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide? |
Cc4cc3cc(CC(=O)NCc2ccc1OCOc1c2)ccc3[nH]c4=O |
What’s the InChI of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide? |
InChI=1S/C20H18N2O4/c1-12-6-15-7-13(2-4-16(15)22-20(12)24)9-19(23)21-10-14-3-5-17-18(8-14)26-11-25-17/h2-8H,9-11H2,1H3,(H,21,23)(H,22,24) |
What’s the InChIKey of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetamide? |
ZBIXMAKJJKHTCZ-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).