SDF/Mol File 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
Chemical Formula | C21H32N2O5 |
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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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate 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 ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate 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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Additional Information for Identifying Ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate Molecule
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Chemical structure of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
The chemical formula of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate is given in chemical formula page of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate, 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 ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate including the registry numbers are listed 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 ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate formula? |
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C21H32N2O5 |
How many atoms and what elements are included in the ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate molecule? |
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 kind of bonds are 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 ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate’s molar mass? |
392.48918 g/mol |
What’s the SMILES structure 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 code 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 format of ethyl 4-[2-(3,4-dimethoxyphenyl)-3-methylbutanamido]piperidine-1-carboxylate? |
KKBPQBWRCOAFLD-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).