ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate

C19H28N2O3 — CID 93076906

IUPACethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCCC[C@@H]1c1cccc(C)c1
InChIInChI=1S/C19H28N2O3/c1-3-24-18(22)11-12-20-19(23)21-13-6-4-5-10-17(21)16-9-7-8-15(2)14-16/h7-9,14,17H,3-6,10-13H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyOPPHOYFOBFNDOP-QGZVFWFLSA-N
MW332.44 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate

ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate (PubChem CID 93076906) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
PubChem CID93076906
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCCCC[C@@H]1c1cccc(C)c1
InChIInChI=1S/C19H28N2O3/c1-3-24-18(22)11-12-20-19(23)21-13-6-4-5-10-17(21)16-9-7-8-15(2)14-16/h7-9,14,17H,3-6,10-13H2,1-2H3,(H,20,23)/t17-/m1/s1
InChIKeyOPPHOYFOBFNDOP-QGZVFWFLSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 94080915
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
ethyl 2-[1-[[(2S)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
CID 94080920
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 138042797
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 95629657
N-methyl-5-[(2R)-2-(3-methylphenyl)azepan-1-yl]-5-oxopentanamide
CID 99698305
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate (CID 93076906) is ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCCCC[C@@H]1c1cccc(C)c1.
What is the InChIKey of ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate?
The InChIKey is OPPHOYFOBFNDOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-24-18(22)11-12-20-19(23)21-13-6-4-5-10-17(21)16-9-7-8-15(2)14-16/h7-9,14,17H,3-6,10-13H2,1-2H3,(H,20,23)/t17-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate?
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate has a molecular weight of 332.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate is sourced from PubChem (CID 93076906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).