SDF/Mol File of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide (C19H18ClNO3)
Identification of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide Chemical Compound
Chemical Formula | C19H18ClNO3 |
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Molecular Weight | 343.80412 g/mol |
IUPAC Name | N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide |
SMILES String | Clc1ccc(cc1)C(C2CC2)C(=O)NCc4ccc3OCOc3c4 |
InChI | InChI=1S/C19H18ClNO3/c20-15-6-4-14(5-7-15)18(13-2-3-13)19(22)21-10-12-1-8-16-17(9-12)24-11-23-16/h1,4-9,13,18H,2-3,10-11H2,(H,21,22) |
InChIKey | XNHXGGSWTZBIFB-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide Molecule
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Chemical structure of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide is available in chemical structure page of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide
The molecular weight of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide is available in molecular weight page of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide
The chemical formula of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide is given in chemical formula page of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide is:
InChI=1S/C19H18ClNO3/c20-15-6-4-14(5-7-15)18(13-2-3-13)19(22)21-10-12-1-8-16-17(9-12)24-11-23-16/h1,4-9,13,18H,2-3,10-11H2,(H,21,22)
It can provide a standard way to encode the molecular information of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide 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-(4-chlorophenyl)-2-cyclopropylacetamide is:
InChIKey=XNHXGGSWTZBIFB-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide, 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-(4-chlorophenyl)-2-cyclopropylacetamide 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-(4-chlorophenyl)-2-cyclopropylacetamide
The N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide including the registry numbers are listed below, if available:
None available.
N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide Identification Summary Frequently Asked Questions (FAQs)
What’s the N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide formula? |
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C19H18ClNO3 |
How many atoms and what elements are included in the N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide molecule? |
42 atom(s) - 18 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are in the N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide structure? |
45 bond(s) - 27 non-H bond(s), 13 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 1 three-membered ring(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 secondary amide(s) (aliphatic), and 2 ether(s) (aromatic) |
What’s the N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide’s molar mass? |
343.80412 g/mol |
What’s the SMILES structure of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide? |
Clc1ccc(cc1)C(C2CC2)C(=O)NCc4ccc3OCOc3c4 |
What’s the InChI code of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide? |
InChI=1S/C19H18ClNO3/c20-15-6-4-14(5-7-15)18(13-2-3-13)19(22)21-10-12-1-8-16-17(9-12)24-11-23-16/h1,4-9,13,18H,2-3,10-11H2,(H,21,22) |
What’s the InChIKey format of N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-2-cyclopropylacetamide? |
XNHXGGSWTZBIFB-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).