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

C27H30N4O2 — CID 16963861

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

N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide (PubChem CID 16963861) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 16963861
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(OCCCCn2c(C(C)NC(=O)c3cccnc3)nc3ccccc32)cc1C
• InChI: InChI=1S/C27H30N4O2/c1-19-12-13-23(17-20(19)2)33-16-7-6-15-31-25-11-5-4-10-24(25)30-26(31)21(3)29-27(32)22-9-8-14-28-18-22/h4-5,8-14,17-18,21H,6-7,15-16H2,1-3H3,(H,29,32)
• InChIKey: ZKLGQJJULSSJBK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.40
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-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide (CID 16963861) is N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide.

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

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

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

The InChIKey is ZKLGQJJULSSJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-12-13-23(17-20(19)2)33-16-7-6-15-31-25-11-5-4-10-24(25)30-26(31)21(3)29-27(32)22-9-8-14-28-18-22/h4-5,8-14,17-18,21H,6-7,15-16H2,1-3H3,(H,29,32).

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

N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 16963861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).