N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide

C27H36ClN3O2 — CID 16988898

About N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide

N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide (PubChem CID 16988898) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
• PubChem CID: 16988898
• Molecular Formula: C27H36ClN3O2
• Molecular Weight: 470.06 g/mol
• Exact Mass: 469.25
• IUPAC Name: N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccccc1Cl
• InChI: InChI=1S/C27H36ClN3O2/c1-27(2,3)26(32)29-18-10-4-5-17-25-30-22-14-7-8-15-23(22)31(25)19-11-12-20-33-24-16-9-6-13-21(24)28/h6-9,13-16H,4-5,10-12,17-20H2,1-3H3,(H,29,32)
• InChIKey: WLLXSWTZGGCAEV-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.06
LogP ≤ 5	6.42
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-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide (CID 16988898) is N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccccc1Cl.

What is the InChIKey of N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?

The InChIKey is WLLXSWTZGGCAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-27(2,3)26(32)29-18-10-4-5-17-25-30-22-14-7-8-15-23(22)31(25)19-11-12-20-33-24-16-9-6-13-21(24)28/h6-9,13-16H,4-5,10-12,17-20H2,1-3H3,(H,29,32).

What are the key properties of N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?

N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide has a molecular weight of 470.06 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16988898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).