N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide

C32H39N3O3 — CID 16990926

About N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (PubChem CID 16990926) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
• PubChem CID: 16990926
• Molecular Formula: C32H39N3O3
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.30
• IUPAC Name: N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
• SMILES: CCC(C)c1ccc(Cn2c(CCCCCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C32H39N3O3/c1-5-23(2)25-16-14-24(15-17-25)22-35-28-12-9-8-11-27(28)34-31(35)13-7-6-10-20-33-32(36)26-18-19-29(37-3)30(21-26)38-4/h8-9,11-12,14-19,21,23H,5-7,10,13,20,22H2,1-4H3,(H,33,36)
• InChIKey: UOUIVINBAHRIQB-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-3,4-dimethoxybenzamide?

The IUPAC name of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (CID 16990926) is N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is CCC(C)c1ccc(Cn2c(CCCCCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)cc1.

What is the InChIKey of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

The InChIKey is UOUIVINBAHRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-5-23(2)25-16-14-24(15-17-25)22-35-28-12-9-8-11-27(28)34-31(35)13-7-6-10-20-33-32(36)26-18-19-29(37-3)30(21-26)38-4/h8-9,11-12,14-19,21,23H,5-7,10,13,20,22H2,1-4H3,(H,33,36).

What are the key properties of N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide has a molecular weight of 513.68 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16990926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).