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

C26H26ClN3O2 — CID 16985536

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

N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 16985536) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 16985536
• Molecular Formula: C26H26ClN3O2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.17
• IUPAC Name: N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C26H26ClN3O2/c1-32-21-14-12-19(13-15-21)17-26(31)28-16-6-11-25-29-23-9-4-5-10-24(23)30(25)18-20-7-2-3-8-22(20)27/h2-5,7-10,12-15H,6,11,16-18H2,1H3,(H,28,31)
• InChIKey: KXMASSNJGZLQJR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	5.04
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-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide (CID 16985536) is N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2Cc2ccccc2Cl)cc1.

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

The InChIKey is KXMASSNJGZLQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-32-21-14-12-19(13-15-21)17-26(31)28-16-6-11-25-29-23-9-4-5-10-24(23)30(25)18-20-7-2-3-8-22(20)27/h2-5,7-10,12-15H,6,11,16-18H2,1H3,(H,28,31).

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

N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 447.97 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16985536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).