N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide

C26H27ClN4O2 — CID 16965970

About N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide

N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (PubChem CID 16965970) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
• PubChem CID: 16965970
• Molecular Formula: C26H27ClN4O2
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.18
• IUPAC Name: N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
• SMILES: Cc1cc(OCCCCn2c(CCNC(=O)c3ccncc3)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C26H27ClN4O2/c1-19-18-21(8-9-22(19)27)33-17-5-4-16-31-24-7-3-2-6-23(24)30-25(31)12-15-29-26(32)20-10-13-28-14-11-20/h2-3,6-11,13-14,18H,4-5,12,15-17H2,1H3,(H,29,32)
• InChIKey: WEZXZYIJYNGYDC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	5.22
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-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?

The IUPAC name of N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (CID 16965970) is N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is Cc1cc(OCCCCn2c(CCNC(=O)c3ccncc3)nc3ccccc32)ccc1Cl.

What is the InChIKey of N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?

The InChIKey is WEZXZYIJYNGYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-19-18-21(8-9-22(19)27)33-17-5-4-16-31-24-7-3-2-6-23(24)30-25(31)12-15-29-26(32)20-10-13-28-14-11-20/h2-3,6-11,13-14,18H,4-5,12,15-17H2,1H3,(H,29,32).

What are the key properties of N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?

N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 16965970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).