N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide

C29H38N4O2 — CID 16981235

About N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide

N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide (PubChem CID 16981235) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide
• PubChem CID: 16981235
• Molecular Formula: C29H38N4O2
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.30
• IUPAC Name: N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide
• SMILES: CCCC(=O)NCCCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C29H38N4O2/c1-2-12-28(34)30-20-11-19-27-31-25-17-9-10-18-26(25)33(27)22-29(35)32(24-15-7-4-8-16-24)21-23-13-5-3-6-14-23/h3,5-6,9-10,13-14,17-18,24H,2,4,7-8,11-12,15-16,19-22H2,1H3,(H,30,34)
• InChIKey: AGYIZBFZVKRLJQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.25
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-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide?

The IUPAC name of N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide (CID 16981235) is N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide.

What is the SMILES notation for N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide?

The canonical SMILES for N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide is CCCC(=O)NCCCc1nc2ccccc2n1CC(=O)N(Cc1ccccc1)C1CCCCC1.

What is the InChIKey of N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide?

The InChIKey is AGYIZBFZVKRLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-2-12-28(34)30-20-11-19-27-31-25-17-9-10-18-26(25)33(27)22-29(35)32(24-15-7-4-8-16-24)21-23-13-5-3-6-14-23/h3,5-6,9-10,13-14,17-18,24H,2,4,7-8,11-12,15-16,19-22H2,1H3,(H,30,34).

What are the key properties of N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide?

N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide has a molecular weight of 474.65 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide is sourced from PubChem (CID 16981235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).