N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide

C36H39N3O2 — CID 16994344

About N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide

N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16994344) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16994344
• Molecular Formula: C36H39N3O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.30
• IUPAC Name: N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
• SMILES: Cc1cccc(C)c1OCCn1c(CCCCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21
• InChI: InChI=1S/C36H39N3O2/c1-27-12-11-13-28(2)36(27)41-25-24-39-33-17-9-8-16-32(33)38-34(39)18-7-4-10-23-37-35(40)26-29-19-21-31(22-20-29)30-14-5-3-6-15-30/h3,5-6,8-9,11-17,19-22H,4,7,10,18,23-26H2,1-2H3,(H,37,40)
• InChIKey: UZVQTLZDFLNWOA-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.47
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-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide (CID 16994344) is N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide.

What is the SMILES notation for N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide?

The canonical SMILES for N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide is Cc1cccc(C)c1OCCn1c(CCCCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21.

What is the InChIKey of N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide?

The InChIKey is UZVQTLZDFLNWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-27-12-11-13-28(2)36(27)41-25-24-39-33-17-9-8-16-32(33)38-34(39)18-7-4-10-23-37-35(40)26-29-19-21-31(22-20-29)30-14-5-3-6-15-30/h3,5-6,8-9,11-17,19-22H,4,7,10,18,23-26H2,1-2H3,(H,37,40).

What are the key properties of N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide?

N-[5-[1-[2-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 545.73 g/mol, XLogP of 7.47, 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-(2,6-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16994344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).