N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide

C33H40ClN3O3 — CID 16994125

About N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide

N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 16994125) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 16994125
• Molecular Formula: C33H40ClN3O3
• Molecular Weight: 562.15 g/mol
• Exact Mass: 561.28
• IUPAC Name: N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)cc1
• InChI: InChI=1S/C33H40ClN3O3/c1-24-21-28(22-25(2)33(24)34)40-20-10-9-19-37-30-12-7-6-11-29(30)36-31(37)13-5-4-8-18-35-32(38)23-26-14-16-27(39-3)17-15-26/h6-7,11-12,14-17,21-22H,4-5,8-10,13,18-20,23H2,1-3H3,(H,35,38)
• InChIKey: NNMYQANVJFMRCV-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.15
LogP ≤ 5	7.25
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-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide (CID 16994125) is N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCCOc2cc(C)c(Cl)c(C)c2)cc1.

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

The InChIKey is NNMYQANVJFMRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-24-21-28(22-25(2)33(24)34)40-20-10-9-19-37-30-12-7-6-11-29(30)36-31(37)13-5-4-8-18-35-32(38)23-26-14-16-27(39-3)17-15-26/h6-7,11-12,14-17,21-22H,4-5,8-10,13,18-20,23H2,1-3H3,(H,35,38).

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

N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 562.15 g/mol, XLogP of 7.25, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16994125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).