N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide

C27H36ClN3O2 — CID 16988874

About N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide

N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide (PubChem CID 16988874) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
• PubChem CID: 16988874
• Molecular Formula: C27H36ClN3O2
• Molecular Weight: 470.06 g/mol
• Exact Mass: 469.25
• IUPAC Name: N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
• SMILES: Cc1cc(OCCCn2c(CCCCCNC(=O)C(C)(C)C)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C27H36ClN3O2/c1-20-19-21(14-15-22(20)28)33-18-10-17-31-24-12-8-7-11-23(24)30-25(31)13-6-5-9-16-29-26(32)27(2,3)4/h7-8,11-12,14-15,19H,5-6,9-10,13,16-18H2,1-4H3,(H,29,32)
• InChIKey: ZGHBTFSJFYJXDF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.06
LogP ≤ 5	6.34
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-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide (CID 16988874) is N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide is Cc1cc(OCCCn2c(CCCCCNC(=O)C(C)(C)C)nc3ccccc32)ccc1Cl.

What is the InChIKey of N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?

The InChIKey is ZGHBTFSJFYJXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-20-19-21(14-15-22(20)28)33-18-10-17-31-24-12-8-7-11-23(24)30-25(31)13-6-5-9-16-29-26(32)27(2,3)4/h7-8,11-12,14-15,19H,5-6,9-10,13,16-18H2,1-4H3,(H,29,32).

What are the key properties of N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide?

N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide has a molecular weight of 470.06 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16988874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).