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

C36H38ClN3O2 — CID 16994354

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

N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16994354) has the molecular formula C36H38ClN3O2 and a molecular weight of 580.17 g/mol. Its IUPAC name is N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16994354
• Molecular Formula: C36H38ClN3O2
• Molecular Weight: 580.17 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
• SMILES: Cc1cc(OCCn2c(CCCCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C36H38ClN3O2/c1-26-23-31(24-27(2)36(26)37)42-22-21-40-33-14-9-8-13-32(33)39-34(40)15-7-4-10-20-38-35(41)25-28-16-18-30(19-17-28)29-11-5-3-6-12-29/h3,5-6,8-9,11-14,16-19,23-24H,4,7,10,15,20-22,25H2,1-2H3,(H,38,41)
• InChIKey: XXXKNIMIELMKPD-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.17
LogP ≤ 5	8.12
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 N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide (CID 16994354) is N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide.

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

The canonical SMILES for N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide is Cc1cc(OCCn2c(CCCCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc(C)c1Cl.

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

The InChIKey is XXXKNIMIELMKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O2/c1-26-23-31(24-27(2)36(26)37)42-22-21-40-33-14-9-8-13-32(33)39-34(40)15-7-4-10-20-38-35(41)25-28-16-18-30(19-17-28)29-11-5-3-6-12-29/h3,5-6,8-9,11-14,16-19,23-24H,4,7,10,15,20-22,25H2,1-2H3,(H,38,41).

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

N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 580.17 g/mol, XLogP of 8.12, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16994354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).