N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide

C36H39N3O2 — CID 16985900

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

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16985900) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16985900
• Molecular Formula: C36H39N3O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.30
• IUPAC Name: N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• SMILES: CCC(C)c1ccc(OCCn2c(CCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C36H39N3O2/c1-3-27(2)29-19-21-32(22-20-29)41-25-24-39-34-13-8-7-12-33(34)38-35(39)14-9-23-37-36(40)26-28-15-17-31(18-16-28)30-10-5-4-6-11-30/h4-8,10-13,15-22,27H,3,9,14,23-26H2,1-2H3,(H,37,40)
• InChIKey: BLPPWKXVMFILAX-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.59
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-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (CID 16985900) is N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is CCC(C)c1ccc(OCCn2c(CCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)cc1.

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

The InChIKey is BLPPWKXVMFILAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-3-27(2)29-19-21-32(22-20-29)41-25-24-39-34-13-8-7-12-33(34)38-35(39)14-9-23-37-36(40)26-28-15-17-31(18-16-28)30-10-5-4-6-11-30/h4-8,10-13,15-22,27H,3,9,14,23-26H2,1-2H3,(H,37,40).

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

N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 545.73 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16985900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).