4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one

C19H26N2O2 — CID 6497554

IUPAC4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1
InChIInChI=1S/C19H26N2O2/c1-2-15-7-9-17(10-8-15)21-14-16(13-18(21)22)19(23)20-11-5-3-4-6-12-20/h7-10,16H,2-6,11-14H2,1H3
InChIKeyHDWABUGRVVXLJT-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.00
Rot. Bonds3

About 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one

4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one (PubChem CID 6497554) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
PubChem CID6497554
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
SMILESCCc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1
InChIInChI=1S/C19H26N2O2/c1-2-15-7-9-17(10-8-15)21-14-16(13-18(21)22)19(23)20-11-5-3-4-6-12-20/h7-10,16H,2-6,11-14H2,1H3
InChIKeyHDWABUGRVVXLJT-UHFFFAOYSA-N
XLogP3.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one (CID 6497554) is 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one is CCc1ccc(N2CC(C(=O)N3CCCCCC3)CC2=O)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one?
The InChIKey is HDWABUGRVVXLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-15-7-9-17(10-8-15)21-14-16(13-18(21)22)19(23)20-11-5-3-4-6-12-20/h7-10,16H,2-6,11-14H2,1H3.
What are the key properties of 4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one?
4-(azepane-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one has a molecular weight of 314.43 g/mol, XLogP of 3.00, 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-(4-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 6497554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).