Home Chemical Formula Ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate

Chemical 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
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.

Ball-and-stick model of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
Ball-and-stick model of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate

Additional Information for Identifying Ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate Molecule


  • 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.

  • 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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