N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide

C30H40N4O2 — CID 16993629

About N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide

N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide (PubChem CID 16993629) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 16993629
• Molecular Formula: C30H40N4O2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.32
• IUPAC Name: N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1CC(=O)NCCCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C30H40N4O2/c1-24-13-6-7-14-25(24)23-29(35)31-19-10-4-5-17-28-32-26-15-8-9-16-27(26)34(28)22-18-30(36)33-20-11-2-3-12-21-33/h6-9,13-16H,2-5,10-12,17-23H2,1H3,(H,31,35)
• InChIKey: HGKIZJOQLLSEMR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide (CID 16993629) is N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide.

What is the SMILES notation for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide?

The canonical SMILES for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)NCCCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1.

What is the InChIKey of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide?

The InChIKey is HGKIZJOQLLSEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-24-13-6-7-14-25(24)23-29(35)31-19-10-4-5-17-28-32-26-15-8-9-16-27(26)34(28)22-18-30(36)33-20-11-2-3-12-21-33/h6-9,13-16H,2-5,10-12,17-23H2,1H3,(H,31,35).

What are the key properties of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide?

N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide has a molecular weight of 488.68 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 16993629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).