2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide

C30H34ClN3O2 — CID 16985453

About 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide

2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16985453) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16985453
• Molecular Formula: C30H34ClN3O2
• Molecular Weight: 504.07 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: Cc1ccc(C)c(OCCCCn2c(CCCNC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C30H34ClN3O2/c1-22-11-12-23(2)28(20-22)36-19-6-5-18-34-27-9-4-3-8-26(27)33-29(34)10-7-17-32-30(35)21-24-13-15-25(31)16-14-24/h3-4,8-9,11-16,20H,5-7,10,17-19,21H2,1-2H3,(H,32,35)
• InChIKey: OGBMWTJDXDUWQP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.07
LogP ≤ 5	6.46
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-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (CID 16985453) is 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is Cc1ccc(C)c(OCCCCn2c(CCCNC(=O)Cc3ccc(Cl)cc3)nc3ccccc32)c1.

What is the InChIKey of 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The InChIKey is OGBMWTJDXDUWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-22-11-12-23(2)28(20-22)36-19-6-5-18-34-27-9-4-3-8-26(27)33-29(34)10-7-17-32-30(35)21-24-13-15-25(31)16-14-24/h3-4,8-9,11-16,20H,5-7,10,17-19,21H2,1-2H3,(H,32,35).

What are the key properties of 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 504.07 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[3-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16985453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).