2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide

C36H39N3O — CID 16994330

About 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide

2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16994330) has the molecular formula C36H39N3O and a molecular weight of 529.73 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16994330
• Molecular Formula: C36H39N3O
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.31
• IUPAC Name: 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: CC(C)c1ccc(Cn2c(CCCCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C36H39N3O/c1-27(2)30-20-18-29(19-21-30)26-39-34-14-9-8-13-33(34)38-35(39)15-7-4-10-24-37-36(40)25-28-16-22-32(23-17-28)31-11-5-3-6-12-31/h3,5-6,8-9,11-14,16-23,27H,4,7,10,15,24-26H2,1-2H3,(H,37,40)
• InChIKey: LANUDDZRWRPPRS-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide (CID 16994330) is 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide.

What is the SMILES notation for 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide?

The canonical SMILES for 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide is CC(C)c1ccc(Cn2c(CCCCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is LANUDDZRWRPPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O/c1-27(2)30-20-18-29(19-21-30)26-39-34-14-9-8-13-33(34)38-35(39)15-7-4-10-24-37-36(40)25-28-16-22-32(23-17-28)31-11-5-3-6-12-31/h3,5-6,8-9,11-14,16-23,27H,4,7,10,15,24-26H2,1-2H3,(H,37,40).

What are the key properties of 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide?

2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 529.73 g/mol, XLogP of 7.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylphenyl)-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16994330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).