N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide

C35H37N3O — CID 16985868

About N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide

N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16985868) has the molecular formula C35H37N3O and a molecular weight of 515.70 g/mol. Its IUPAC name is N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16985868
• Molecular Formula: C35H37N3O
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.29
• IUPAC Name: N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• SMILES: CCC(C)c1ccc(Cn2c(CCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C35H37N3O/c1-3-26(2)29-19-17-28(18-20-29)25-38-33-13-8-7-12-32(33)37-34(38)14-9-23-36-35(39)24-27-15-21-31(22-16-27)30-10-5-4-6-11-30/h4-8,10-13,15-22,26H,3,9,14,23-25H2,1-2H3,(H,36,39)
• InChIKey: SIYUOWHNWBHVDV-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	7.56
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 N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (CID 16985868) is N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

What is the SMILES notation for N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The canonical SMILES for N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is CCC(C)c1ccc(Cn2c(CCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc1.

What is the InChIKey of N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The InChIKey is SIYUOWHNWBHVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O/c1-3-26(2)29-19-17-28(18-20-29)25-38-33-13-8-7-12-32(33)37-34(38)14-9-23-36-35(39)24-27-15-21-31(22-16-27)30-10-5-4-6-11-30/h4-8,10-13,15-22,26H,3,9,14,23-25H2,1-2H3,(H,36,39).

What are the key properties of N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 515.70 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16985868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).