N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide

C27H36ClN3O2 — CID 16988131

About N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide

N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide (PubChem CID 16988131) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide
• PubChem CID: 16988131
• Molecular Formula: C27H36ClN3O2
• Molecular Weight: 470.06 g/mol
• Exact Mass: 469.25
• IUPAC Name: N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide
• SMILES: CCC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C27H36ClN3O2/c1-4-26(32)29-15-9-5-6-14-25-30-23-12-7-8-13-24(23)31(25)16-10-11-17-33-22-18-20(2)27(28)21(3)19-22/h7-8,12-13,18-19H,4-6,9-11,14-17H2,1-3H3,(H,29,32)
• InChIKey: WVOVNHKCCJMCQJ-UHFFFAOYSA-N
• XLogP: 6.40
• 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	6.40
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-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide?

The IUPAC name of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide (CID 16988131) is N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide.

What is the SMILES notation for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide?

The canonical SMILES for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide is CCC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide?

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

What are the key properties of N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide?

N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide has a molecular weight of 470.06 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]propanamide is sourced from PubChem (CID 16988131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).