3-(azepane-1-carbonyl)benzamide;hexanamide

C20H31N3O3 — CID 70232811

IUPAC3-(azepane-1-carbonyl)benzamide;hexanamide
SMILESCCCCCC(N)=O.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H18N2O2.C6H13NO/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;1-2-3-4-5-6(7)8/h5-7,10H,1-4,8-9H2,(H2,15,17);2-5H2,1H3,(H2,7,8)
InChIKeyPKXPLLJEMUSGDC-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.85
Rot. Bonds6

About 3-(azepane-1-carbonyl)benzamide;hexanamide

3-(azepane-1-carbonyl)benzamide;hexanamide (PubChem CID 70232811) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)benzamide;hexanamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)benzamide;hexanamide
PubChem CID70232811
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name3-(azepane-1-carbonyl)benzamide;hexanamide
SMILESCCCCCC(N)=O.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C14H18N2O2.C6H13NO/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;1-2-3-4-5-6(7)8/h5-7,10H,1-4,8-9H2,(H2,15,17);2-5H2,1H3,(H2,7,8)
InChIKeyPKXPLLJEMUSGDC-UHFFFAOYSA-N
XLogP2.85
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(azepane-1-carbonyl)benzamide;hexanamide 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 3-(azepane-1-carbonyl)benzamide;hexanamide?
The IUPAC name of 3-(azepane-1-carbonyl)benzamide;hexanamide (CID 70232811) is 3-(azepane-1-carbonyl)benzamide;hexanamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)benzamide;hexanamide?
The canonical SMILES for 3-(azepane-1-carbonyl)benzamide;hexanamide is CCCCCC(N)=O.NC(=O)c1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)benzamide;hexanamide?
The InChIKey is PKXPLLJEMUSGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C6H13NO/c15-13(17)11-6-5-7-12(10-11)14(18)16-8-3-1-2-4-9-16;1-2-3-4-5-6(7)8/h5-7,10H,1-4,8-9H2,(H2,15,17);2-5H2,1H3,(H2,7,8).
What are the key properties of 3-(azepane-1-carbonyl)benzamide;hexanamide?
3-(azepane-1-carbonyl)benzamide;hexanamide has a molecular weight of 361.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)benzamide;hexanamide is sourced from PubChem (CID 70232811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).