1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one

C21H31N3O3 — CID 119414839

IUPAC1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCCCCN1C(=O)CC(C(=O)N2CCCNCC2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H31N3O3/c1-3-4-13-24-19(25)15-18(21(26)23-12-5-10-22-11-14-23)20(24)16-6-8-17(27-2)9-7-16/h6-9,18,20,22H,3-5,10-15H2,1-2H3
InChIKeyQYRYWPOEFROQEI-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.21
Rot. Bonds6

About 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one

1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 119414839) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID119414839
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCCCCN1C(=O)CC(C(=O)N2CCCNCC2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H31N3O3/c1-3-4-13-24-19(25)15-18(21(26)23-12-5-10-22-11-14-23)20(24)16-6-8-17(27-2)9-7-16/h6-9,18,20,22H,3-5,10-15H2,1-2H3
InChIKeyQYRYWPOEFROQEI-UHFFFAOYSA-N
XLogP2.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one (CID 119414839) is 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one is CCCCN1C(=O)CC(C(=O)N2CCCNCC2)C1c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is QYRYWPOEFROQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-4-13-24-19(25)15-18(21(26)23-12-5-10-22-11-14-23)20(24)16-6-8-17(27-2)9-7-16/h6-9,18,20,22H,3-5,10-15H2,1-2H3.
What are the key properties of 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one?
1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 119414839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).