N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide

C31H36ClN3O3 — CID 16990817

About N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide

N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide (PubChem CID 16990817) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide
• PubChem CID: 16990817
• Molecular Formula: C31H36ClN3O3
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)c1
• InChI: InChI=1S/C31H36ClN3O3/c1-22-19-26(20-23(2)30(22)32)38-18-10-17-35-28-14-7-6-13-27(28)34-29(35)15-5-4-8-16-33-31(36)24-11-9-12-25(21-24)37-3/h6-7,9,11-14,19-21H,4-5,8,10,15-18H2,1-3H3,(H,33,36)
• InChIKey: WUKCTXUSLVBHBO-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	6.93
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-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide?

The IUPAC name of N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide (CID 16990817) is N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide.

What is the SMILES notation for N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide?

The canonical SMILES for N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2cc(C)c(Cl)c(C)c2)c1.

What is the InChIKey of N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide?

The InChIKey is WUKCTXUSLVBHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-22-19-26(20-23(2)30(22)32)38-18-10-17-35-28-14-7-6-13-27(28)34-29(35)15-5-4-8-16-33-31(36)24-11-9-12-25(21-24)37-3/h6-7,9,11-14,19-21H,4-5,8,10,15-18H2,1-3H3,(H,33,36).

What are the key properties of N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide?

N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide has a molecular weight of 534.10 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-methoxybenzamide is sourced from PubChem (CID 16990817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).