Formula of Ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate (C21H32N2O5)
Identification of Ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate Chemical Compound
![2D chemical structure image of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate](http://static.molinstincts.com/compound_common/ethyl-4-2-3-4-dimethoxyphenyl-3-methylbutanamido-piperidine-1-2D-structure-CT1060631876.png)
| Chemical Formula | C21H32N2O5 |
|---|---|
| Molecular Weight | 392.48918 g/mol |
| IUPAC Name | ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate |
| SMILES String | CCOC(=O)N1CCC(CC1)NC(=O)C(C(C)C)c2ccc(OC)c(OC)c2 |
| InChI | InChI=1S/C21H32N2O5/c1-6-28-21(25)23-11-9-16(10-12-23)22-20(24)19(14(2)3)15-7-8-17(26-4)18(13-15)27-5/h7-8,13-14,16,19H,6,9-12H2,1-5H3,(H,22,24) |
| InChIKey | KKBPQBWRCOAFLD-UHFFFAOYSA-N |
Chemical Formula Description
The ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate molecule contains a total of 60 atom(s). There are 32 Hydrogen atom(s), 21 Carbon atom(s), 2 Nitrogen atom(s), and 5 Oxygen atom(s). A chemical formula of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate can therefore be written as:
C21H32N2O5
The chemical formula of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate 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.
![3D chemical structure image of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate](http://static.molinstincts.com/compound_3d/ethyl-4-2-3-4-dimethoxyphenyl-3-methylbutanamido-piperidine-1-3D-structure-CT1060631876.png)
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Additional Information for Identifying Ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate Molecule
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Structure Data File (SDF/MOL File) of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
The structure data file (SDF/MOL File) of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate is available for download in the SDF page of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate providing the information about the atoms, bonds, connectivity and coordinates of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate, which is not completely available in the chemical formula representation. The ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
The chemical structure image of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate is available in chemical structure page of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate and the chemical bonds that hold the atoms together.
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Molecular weight of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
The molecular weight of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate is available in molecular weight page of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate, 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 ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate.
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InChI (IUPAC International Chemical Identifier) information of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate is:
InChI=1S/C21H32N2O5/c1-6-28-21(25)23-11-9-16(10-12-23)22-20(24)19(14(2)3)15-7-8-17(26-4)18(13-15)27-5/h7-8,13-14,16,19H,6,9-12H2,1-5H3,(H,22,24)
It can provide a standard way to encode the molecular information of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate 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 ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate is:
InChIKey=KKBPQBWRCOAFLD-UHFFFAOYSA-N
The InChIKey may allow easier web searches for ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
The ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate including the registry numbers is given below, if available:
None available.
Ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate? |
|---|
| C21H32N2O5 |
| How many atoms and what are they in the ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate structure? |
| 60 atom(s) - 32 Hydrogen atom(s), 21 Carbon atom(s), 2 Nitrogen atom(s), and 5 Oxygen atom(s) |
| How many chemical bonds and what are they in the ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate structure? |
| 61 bond(s) - 29 non-H bond(s), 8 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 secondary amide(s) (aliphatic), 1 (thio-) carbamate(s) (aliphatic), and 2 ether(s) (aromatic) |
| What’s the molecular weight of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate? |
| 392.48918 g/mol |
| What’s the SMILES string of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate? |
| CCOC(=O)N1CCC(CC1)NC(=O)C(C(C)C)c2ccc(OC)c(OC)c2 |
| What’s the InChI of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate? |
| InChI=1S/C21H32N2O5/c1-6-28-21(25)23-11-9-16(10-12-23)22-20(24)19(14(2)3)15-7-8-17(26-4)18(13-15)27-5/h7-8,13-14,16,19H,6,9-12H2,1-5H3,(H,22,24) |
| What’s the InChIKey of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate? |
| KKBPQBWRCOAFLD-UHFFFAOYSA-N |
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