N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide

C36H39N3O2 — CID 16985950

About N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide

N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16985950) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16985950
• Molecular Formula: C36H39N3O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.30
• IUPAC Name: N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• SMILES: Cc1cc(C)cc(OCCCCn2c(CCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C36H39N3O2/c1-27-23-28(2)25-32(24-27)41-22-9-8-21-39-34-14-7-6-13-33(34)38-35(39)15-10-20-37-36(40)26-29-16-18-31(19-17-29)30-11-4-3-5-12-30/h3-7,11-14,16-19,23-25H,8-10,15,20-22,26H2,1-2H3,(H,37,40)
• InChIKey: RKKNGVVAIMYBHE-UHFFFAOYSA-N
• XLogP: 7.47
• 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	7.47
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-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (CID 16985950) is N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

What is the SMILES notation for N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The canonical SMILES for N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is Cc1cc(C)cc(OCCCCn2c(CCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c1.

What is the InChIKey of N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The InChIKey is RKKNGVVAIMYBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-27-23-28(2)25-32(24-27)41-22-9-8-21-39-34-14-7-6-13-33(34)38-35(39)15-10-20-37-36(40)26-29-16-18-31(19-17-29)30-11-4-3-5-12-30/h3-7,11-14,16-19,23-25H,8-10,15,20-22,26H2,1-2H3,(H,37,40).

What are the key properties of N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 545.73 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16985950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).