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

C31H37N3O3 — CID 16986308

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

N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide (PubChem CID 16986308) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
• PubChem CID: 16986308
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide
• SMILES: CCC(C)c1ccc(OCCCn2c(CCCNC(=O)COc3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H37N3O3/c1-3-24(2)25-16-18-27(19-17-25)36-22-10-21-34-29-14-8-7-13-28(29)33-30(34)15-9-20-32-31(35)23-37-26-11-5-4-6-12-26/h4-8,11-14,16-19,24H,3,9-10,15,20-23H2,1-2H3,(H,32,35)
• InChIKey: OZFMYXXGRPNGIU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.15
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-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide?

The IUPAC name of N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide (CID 16986308) is N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide is CCC(C)c1ccc(OCCCn2c(CCCNC(=O)COc3ccccc3)nc3ccccc32)cc1.

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

The InChIKey is OZFMYXXGRPNGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-3-24(2)25-16-18-27(19-17-25)36-22-10-21-34-29-14-8-7-13-28(29)33-30(34)15-9-20-32-31(35)23-37-26-11-5-4-6-12-26/h4-8,11-14,16-19,24H,3,9-10,15,20-23H2,1-2H3,(H,32,35).

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

N-[3-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-phenoxyacetamide has a molecular weight of 499.66 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenoxyacetamide is sourced from PubChem (CID 16986308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).