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

C26H26ClN3O3 — CID 16983804

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

N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (PubChem CID 16983804) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• PubChem CID: 16983804
• Molecular Formula: C26H26ClN3O3
• Molecular Weight: 463.97 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C26H26ClN3O3/c1-32-23-14-11-19(16-24(23)33-2)26(31)28-15-5-8-25-29-21-6-3-4-7-22(21)30(25)17-18-9-12-20(27)13-10-18/h3-4,6-7,9-14,16H,5,8,15,17H2,1-2H3,(H,28,31)
• InChIKey: SQKGKLJOFRBMFS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.97
LogP ≤ 5	5.12
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-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (CID 16983804) is N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC.

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

The InChIKey is SQKGKLJOFRBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-32-23-14-11-19(16-24(23)33-2)26(31)28-15-5-8-25-29-21-6-3-4-7-22(21)30(25)17-18-9-12-20(27)13-10-18/h3-4,6-7,9-14,16H,5,8,15,17H2,1-2H3,(H,28,31).

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

N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide has a molecular weight of 463.97 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16983804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).