N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide

C32H38N4O4 — CID 16994269

About N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16994269) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 16994269
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(C)Cc2ccccc2)cc1OC
• InChI: InChI=1S/C32H38N4O4/c1-35(22-24-12-6-4-7-13-24)32(38)23-36-27-15-10-9-14-26(27)34-30(36)16-8-5-11-19-33-31(37)21-25-17-18-28(39-2)29(20-25)40-3/h4,6-7,9-10,12-15,17-18,20H,5,8,11,16,19,21-23H2,1-3H3,(H,33,37)
• InChIKey: NRKRACVDCZBJLP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16994269) is N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CC(=O)N(C)Cc2ccccc2)cc1OC.

What is the InChIKey of N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is NRKRACVDCZBJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-35(22-24-12-6-4-7-13-24)32(38)23-36-27-15-10-9-14-26(27)34-30(36)16-8-5-11-19-33-31(37)21-25-17-18-28(39-2)29(20-25)40-3/h4,6-7,9-10,12-15,17-18,20H,5,8,11,16,19,21-23H2,1-3H3,(H,33,37).

What are the key properties of N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide?

N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 542.68 g/mol, XLogP of 4.78, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-[benzyl(methyl)amino]-2-oxoethyl]benzimidazol-2-yl]pentyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16994269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).