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

C30H34ClN3O3 — CID 16986657

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

N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide (PubChem CID 16986657) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide
• PubChem CID: 16986657
• Molecular Formula: C30H34ClN3O3
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.23
• IUPAC Name: N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide
• SMILES: Cc1ccc(C)c(OCC(=O)NCCCc2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C30H34ClN3O3/c1-22-11-12-23(2)28(20-22)37-21-30(35)32-17-7-10-29-33-26-8-3-4-9-27(26)34(29)18-5-6-19-36-25-15-13-24(31)14-16-25/h3-4,8-9,11-16,20H,5-7,10,17-19,21H2,1-2H3,(H,32,35)
• InChIKey: FEBBUEPELONIAV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	6.29
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-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide?

The IUPAC name of N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide (CID 16986657) is N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide.

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

The canonical SMILES for N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)NCCCc2nc3ccccc3n2CCCCOc2ccc(Cl)cc2)c1.

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

The InChIKey is FEBBUEPELONIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c1-22-11-12-23(2)28(20-22)37-21-30(35)32-17-7-10-29-33-26-8-3-4-9-27(26)34(29)18-5-6-19-36-25-15-13-24(31)14-16-25/h3-4,8-9,11-16,20H,5-7,10,17-19,21H2,1-2H3,(H,32,35).

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

N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide has a molecular weight of 520.07 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 16986657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).