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

C29H33N3O — CID 16984897

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

N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-phenylacetamide (PubChem CID 16984897) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-phenylacetamide
• PubChem CID: 16984897
• Molecular Formula: C29H33N3O
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.26
• IUPAC Name: N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-phenylacetamide
• SMILES: CCC(C)c1ccc(Cn2c(CCCNC(=O)Cc3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H33N3O/c1-3-22(2)25-17-15-24(16-18-25)21-32-27-13-8-7-12-26(27)31-28(32)14-9-19-30-29(33)20-23-10-5-4-6-11-23/h4-8,10-13,15-18,22H,3,9,14,19-21H2,1-2H3,(H,30,33)
• InChIKey: POLGWWLEXDFFAX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	5.89
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-phenylacetamide?

The IUPAC name of N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-phenylacetamide (CID 16984897) is N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-phenylacetamide.

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

The canonical SMILES for N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-phenylacetamide is CCC(C)c1ccc(Cn2c(CCCNC(=O)Cc3ccccc3)nc3ccccc32)cc1.

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

The InChIKey is POLGWWLEXDFFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-3-22(2)25-17-15-24(16-18-25)21-32-27-13-8-7-12-26(27)31-28(32)14-9-19-30-29(33)20-23-10-5-4-6-11-23/h4-8,10-13,15-18,22H,3,9,14,19-21H2,1-2H3,(H,30,33).

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

N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-2-phenylacetamide has a molecular weight of 439.60 g/mol, XLogP of 5.89, 10 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-phenylacetamide is sourced from PubChem (CID 16984897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).