N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide

C32H39N3O2 — CID 16982600

About N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide

N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide (PubChem CID 16982600) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
• PubChem CID: 16982600
• Molecular Formula: C32H39N3O2
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.30
• IUPAC Name: N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
• SMILES: CCC(C)c1ccc(OCCCn2c(CCCNC(=O)c3ccc(C)cc3C)nc3ccccc32)cc1
• InChI: InChI=1S/C32H39N3O2/c1-5-24(3)26-14-16-27(17-15-26)37-21-9-20-35-30-11-7-6-10-29(30)34-31(35)12-8-19-33-32(36)28-18-13-23(2)22-25(28)4/h6-7,10-11,13-18,22,24H,5,8-9,12,19-21H2,1-4H3,(H,33,36)
• InChIKey: VSOYQQJKJNBVCP-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	7.00
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-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?

The IUPAC name of N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide (CID 16982600) is N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide.

What is the SMILES notation for N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?

The canonical SMILES for N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide is CCC(C)c1ccc(OCCCn2c(CCCNC(=O)c3ccc(C)cc3C)nc3ccccc32)cc1.

What is the InChIKey of N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?

The InChIKey is VSOYQQJKJNBVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-5-24(3)26-14-16-27(17-15-26)37-21-9-20-35-30-11-7-6-10-29(30)34-31(35)12-8-19-33-32(36)28-18-13-23(2)22-25(28)4/h6-7,10-11,13-18,22,24H,5,8-9,12,19-21H2,1-4H3,(H,33,36).

What are the key properties of N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?

N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide has a molecular weight of 497.68 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 16982600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).