N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide

C28H30ClN3O3 — CID 16990920

About N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide

N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (PubChem CID 16990920) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
• PubChem CID: 16990920
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C28H30ClN3O3/c1-34-25-16-13-21(18-26(25)35-2)28(33)30-17-7-3-4-10-27-31-23-8-5-6-9-24(23)32(27)19-20-11-14-22(29)15-12-20/h5-6,8-9,11-16,18H,3-4,7,10,17,19H2,1-2H3,(H,30,33)
• InChIKey: JBZXMGJRJONLOE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.90
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-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (CID 16990920) is N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1OC.

What is the InChIKey of N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

The InChIKey is JBZXMGJRJONLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-34-25-16-13-21(18-26(25)35-2)28(33)30-17-7-3-4-10-27-31-23-8-5-6-9-24(23)32(27)19-20-11-14-22(29)15-12-20/h5-6,8-9,11-16,18H,3-4,7,10,17,19H2,1-2H3,(H,30,33).

What are the key properties of N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide has a molecular weight of 492.02 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16990920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).