N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide

C27H28ClN3O3 — CID 16985698

About N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16985698) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 16985698
• Molecular Formula: C27H28ClN3O3
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.18
• IUPAC Name: N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2Cc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C27H28ClN3O3/c1-33-24-14-13-19(16-25(24)34-2)17-27(32)29-15-7-12-26-30-22-10-5-6-11-23(22)31(26)18-20-8-3-4-9-21(20)28/h3-6,8-11,13-14,16H,7,12,15,17-18H2,1-2H3,(H,29,32)
• InChIKey: FCFXQZKDRWDKSA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16985698) is N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2Cc2ccccc2Cl)cc1OC.

What is the InChIKey of N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is FCFXQZKDRWDKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-33-24-14-13-19(16-25(24)34-2)17-27(32)29-15-7-12-26-30-22-10-5-6-11-23(22)31(26)18-20-8-3-4-9-21(20)28/h3-6,8-11,13-14,16H,7,12,15,17-18H2,1-2H3,(H,29,32).

What are the key properties of N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide?

N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 477.99 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16985698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).