4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one

C20H28N2O2 — CID 113186430

IUPAC4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(C)c1N1CC(C(=O)N2CCCCCC2)CC1=O
InChIInChI=1S/C20H28N2O2/c1-3-16-10-8-9-15(2)19(16)22-14-17(13-18(22)23)20(24)21-11-6-4-5-7-12-21/h8-10,17H,3-7,11-14H2,1-2H3
InChIKeyXXCJCCXBJDOENV-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.31
Rot. Bonds3

About 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one

4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one (PubChem CID 113186430) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
PubChem CID113186430
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(C)c1N1CC(C(=O)N2CCCCCC2)CC1=O
InChIInChI=1S/C20H28N2O2/c1-3-16-10-8-9-15(2)19(16)22-14-17(13-18(22)23)20(24)21-11-6-4-5-7-12-21/h8-10,17H,3-7,11-14H2,1-2H3
InChIKeyXXCJCCXBJDOENV-UHFFFAOYSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethyl-6-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186377
4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 56894919
(4R)-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 95719384
N-cyclohexyl-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186367
(4S)-1-(2-ethylphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9152431
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
4-(azepane-1-carbonyl)-1-(2,6-difluorophenyl)pyrrolidin-2-one
CID 113192284
1-(2-ethyl-6-methylphenyl)-4-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 113186494
cyclohexyl-[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]methanone
CID 113075979
1-(2,6-dimethylphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186228
N-(2,6-dichlorophenyl)-1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186499

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one (CID 113186430) is 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one is CCc1cccc(C)c1N1CC(C(=O)N2CCCCCC2)CC1=O.
What is the InChIKey of 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one?
The InChIKey is XXCJCCXBJDOENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-16-10-8-9-15(2)19(16)22-14-17(13-18(22)23)20(24)21-11-6-4-5-7-12-21/h8-10,17H,3-7,11-14H2,1-2H3.
What are the key properties of 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one?
4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one has a molecular weight of 328.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 113186430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).