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

C27H42N4O2 — CID 16988607

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

N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide (PubChem CID 16988607) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
• PubChem CID: 16988607
• Molecular Formula: C27H42N4O2
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.33
• IUPAC Name: N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C27H42N4O2/c1-3-22(4-2)27(33)28-18-11-7-8-16-25-29-23-14-9-10-15-24(23)31(25)21-17-26(32)30-19-12-5-6-13-20-30/h9-10,14-15,22H,3-8,11-13,16-21H2,1-2H3,(H,28,33)
• InChIKey: GDWWJMUHBJWFRT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	5.09
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-ethylbutanamide?

The IUPAC name of N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide (CID 16988607) is N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide.

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

The canonical SMILES for N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCC(=O)N1CCCCCC1.

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

The InChIKey is GDWWJMUHBJWFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O2/c1-3-22(4-2)27(33)28-18-11-7-8-16-25-29-23-14-9-10-15-24(23)31(25)21-17-26(32)30-19-12-5-6-13-20-30/h9-10,14-15,22H,3-8,11-13,16-21H2,1-2H3,(H,28,33).

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

N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide has a molecular weight of 454.66 g/mol, XLogP of 5.09, 12 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-ethylbutanamide is sourced from PubChem (CID 16988607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).