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

C35H37N3O2 — CID 16979996

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

N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16979996) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16979996
• Molecular Formula: C35H37N3O2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.29
• IUPAC Name: N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
• SMILES: Cc1cc(C)cc(OCCCCn2c(CCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C35H37N3O2/c1-26-22-27(2)24-31(23-26)40-21-9-8-20-38-33-13-7-6-12-32(33)37-34(38)18-19-36-35(39)25-28-14-16-30(17-15-28)29-10-4-3-5-11-29/h3-7,10-17,22-24H,8-9,18-21,25H2,1-2H3,(H,36,39)
• InChIKey: KCBBEJRZNNUYQJ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	7.08
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-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide (CID 16979996) is N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide.

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

The canonical SMILES for N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide is Cc1cc(C)cc(OCCCCn2c(CCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c1.

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

The InChIKey is KCBBEJRZNNUYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2/c1-26-22-27(2)24-31(23-26)40-21-9-8-20-38-33-13-7-6-12-32(33)37-34(38)18-19-36-35(39)25-28-14-16-30(17-15-28)29-10-4-3-5-11-29/h3-7,10-17,22-24H,8-9,18-21,25H2,1-2H3,(H,36,39).

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

N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 531.70 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16979996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).