2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide

C31H36ClN3O2 — CID 16993909

About 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide

2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16993909) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16993909
• Molecular Formula: C31H36ClN3O2
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: Cc1ccccc1OCCCCn1c(CCCCCNC(=O)Cc2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C31H36ClN3O2/c1-24-11-4-7-14-29(24)37-22-10-9-21-35-28-13-6-5-12-27(28)34-30(35)15-3-2-8-20-33-31(36)23-25-16-18-26(32)19-17-25/h4-7,11-14,16-19H,2-3,8-10,15,20-23H2,1H3,(H,33,36)
• InChIKey: KZRIACIRJYEYCX-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	6.93
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 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide (CID 16993909) is 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is Cc1ccccc1OCCCCn1c(CCCCCNC(=O)Cc2ccc(Cl)cc2)nc2ccccc21.

What is the InChIKey of 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is KZRIACIRJYEYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-24-11-4-7-14-29(24)37-22-10-9-21-35-28-13-6-5-12-27(28)34-30(35)15-3-2-8-20-33-31(36)23-25-16-18-26(32)19-17-25/h4-7,11-14,16-19H,2-3,8-10,15,20-23H2,1H3,(H,33,36).

What are the key properties of 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide?

2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 518.10 g/mol, XLogP of 6.93, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[5-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16993909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).