N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide

C28H32N4O2 — CID 16964509

About N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide

N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide (PubChem CID 16964509) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
• PubChem CID: 16964509
• Molecular Formula: C28H32N4O2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.25
• IUPAC Name: N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(OCCCCn2c(CCCNC(=O)c3cccnc3)nc3ccccc32)cc1C
• InChI: InChI=1S/C28H32N4O2/c1-21-13-14-24(19-22(21)2)34-18-6-5-17-32-26-11-4-3-10-25(26)31-27(32)12-8-16-30-28(33)23-9-7-15-29-20-23/h3-4,7,9-11,13-15,19-20H,5-6,8,12,16-18H2,1-2H3,(H,30,33)
• InChIKey: ALORLKLTPJHWBU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.27
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-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide (CID 16964509) is N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide is Cc1ccc(OCCCCn2c(CCCNC(=O)c3cccnc3)nc3ccccc32)cc1C.

What is the InChIKey of N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide?

The InChIKey is ALORLKLTPJHWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-21-13-14-24(19-22(21)2)34-18-6-5-17-32-26-11-4-3-10-25(26)31-27(32)12-8-16-30-28(33)23-9-7-15-29-20-23/h3-4,7,9-11,13-15,19-20H,5-6,8,12,16-18H2,1-2H3,(H,30,33).

What are the key properties of N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide?

N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 16964509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).