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

C26H35N3O2 — CID 16988334

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

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide (PubChem CID 16988334) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide
• PubChem CID: 16988334
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide
• SMILES: CCC(C)c1ccc(Cn2c(CCCCCNC(=O)COC)nc3ccccc32)cc1
• InChI: InChI=1S/C26H35N3O2/c1-4-20(2)22-15-13-21(14-16-22)18-29-24-11-8-7-10-23(24)28-25(29)12-6-5-9-17-27-26(30)19-31-3/h7-8,10-11,13-16,20H,4-6,9,12,17-19H2,1-3H3,(H,27,30)
• InChIKey: YKJHFKFSJMVBCF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.07
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-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide?

The IUPAC name of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide (CID 16988334) is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide.

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

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

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

The InChIKey is YKJHFKFSJMVBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-4-20(2)22-15-13-21(14-16-22)18-29-24-11-8-7-10-23(24)28-25(29)12-6-5-9-17-27-26(30)19-31-3/h7-8,10-11,13-16,20H,4-6,9,12,17-19H2,1-3H3,(H,27,30).

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

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide has a molecular weight of 421.59 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyacetamide is sourced from PubChem (CID 16988334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).