N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide

C27H36ClN3O2 — CID 16988523

About N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide

N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide (PubChem CID 16988523) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
• PubChem CID: 16988523
• Molecular Formula: C27H36ClN3O2
• Molecular Weight: 470.06 g/mol
• Exact Mass: 469.25
• IUPAC Name: N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C27H36ClN3O2/c1-4-21(5-2)27(32)29-16-10-6-7-13-26-30-24-11-8-9-12-25(24)31(26)17-18-33-22-14-15-23(28)20(3)19-22/h8-9,11-12,14-15,19,21H,4-7,10,13,16-18H2,1-3H3,(H,29,32)
• InChIKey: APXPALZIMZVHDX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• 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-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?

The IUPAC name of N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide (CID 16988523) is N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide.

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

The canonical SMILES for N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCOc1ccc(Cl)c(C)c1.

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

The InChIKey is APXPALZIMZVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-4-21(5-2)27(32)29-16-10-6-7-13-26-30-24-11-8-9-12-25(24)31(26)17-18-33-22-14-15-23(28)20(3)19-22/h8-9,11-12,14-15,19,21H,4-7,10,13,16-18H2,1-3H3,(H,29,32).

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

N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide has a molecular weight of 470.06 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide is sourced from PubChem (CID 16988523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).