N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide

C31H37N3O — CID 16993356

About N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide (PubChem CID 16993356) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
• PubChem CID: 16993356
• Molecular Formula: C31H37N3O
• Molecular Weight: 467.66 g/mol
• Exact Mass: 467.29
• IUPAC Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
• SMILES: CCC(C)c1ccc(Cn2c(CCCCCNC(=O)Cc3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H37N3O/c1-3-24(2)27-19-17-26(18-20-27)23-34-29-15-10-9-14-28(29)33-30(34)16-8-5-11-21-32-31(35)22-25-12-6-4-7-13-25/h4,6-7,9-10,12-15,17-20,24H,3,5,8,11,16,21-23H2,1-2H3,(H,32,35)
• InChIKey: JNNCTQJRQQVNNZ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.66
LogP ≤ 5	6.67
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-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide?

The IUPAC name of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide (CID 16993356) is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide.

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

The canonical SMILES for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide is CCC(C)c1ccc(Cn2c(CCCCCNC(=O)Cc3ccccc3)nc3ccccc32)cc1.

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

The InChIKey is JNNCTQJRQQVNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O/c1-3-24(2)27-19-17-26(18-20-27)23-34-29-15-10-9-14-28(29)33-30(34)16-8-5-11-21-32-31(35)22-25-12-6-4-7-13-25/h4,6-7,9-10,12-15,17-20,24H,3,5,8,11,16,21-23H2,1-2H3,(H,32,35).

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

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide has a molecular weight of 467.66 g/mol, XLogP of 6.67, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide is sourced from PubChem (CID 16993356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).