2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide

C20H27N3O3 — CID 59873509

IUPAC2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C20H27N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8-9,17H,4-7,10-14H2,1H3,(H,21,25)/t17-/m0/s1
InChIKeyDZNUXAAVSGUREO-KRWDZBQOSA-N
MW357.45 g/mol
LogP1.73
Rot. Bonds4

About 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide

2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide (PubChem CID 59873509) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
PubChem CID59873509
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
SMILESCc1ccccc1C(=O)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C20H27N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8-9,17H,4-7,10-14H2,1H3,(H,21,25)/t17-/m0/s1
InChIKeyDZNUXAAVSGUREO-KRWDZBQOSA-N
XLogP1.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945833
(3S)-3-(methylamino)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-2-one
CID 142158964
1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945850
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
4-(dimethylamino)-N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
CID 56835635
1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861
(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70032782
3-[[(E)-1-anilino-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 18612616
1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59873473
N-[1-[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]piperidin-4-yl]-2-methylbenzamide
CID 86873844
2-methyl-N-[(1S,2S)-2-[(2-methylbenzoyl)amino]cyclohexyl]benzamide
CID 979091
2-methyl-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 46523795

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide?
The IUPAC name of 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide (CID 59873509) is 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide is Cc1ccccc1C(=O)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide?
The InChIKey is DZNUXAAVSGUREO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-8-2-3-9-16(15)19(25)21-17-10-4-5-13-23(20(17)26)14-18(24)22-11-6-7-12-22/h2-3,8-9,17H,4-7,10-14H2,1H3,(H,21,25)/t17-/m0/s1.
What are the key properties of 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide?
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide has a molecular weight of 357.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide is sourced from PubChem (CID 59873509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).