N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide

C30H34N4O3 — CID 16966287

About N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide

N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide (PubChem CID 16966287) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide
• PubChem CID: 16966287
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide
• SMILES: C=CCc1ccc(OCCCCn2c(CCCNC(=O)c3ccccn3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H34N4O3/c1-3-11-23-16-17-27(28(22-23)36-2)37-21-9-8-20-34-26-14-5-4-12-24(26)33-29(34)15-10-19-32-30(35)25-13-6-7-18-31-25/h3-7,12-14,16-18,22H,1,8-11,15,19-21H2,2H3,(H,32,35)
• InChIKey: ZIHPLVPFLZSSHZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide (CID 16966287) is N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide is C=CCc1ccc(OCCCCn2c(CCCNC(=O)c3ccccn3)nc3ccccc32)c(OC)c1.

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

The InChIKey is ZIHPLVPFLZSSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-3-11-23-16-17-27(28(22-23)36-2)37-21-9-8-20-34-26-14-5-4-12-24(26)33-29(34)15-10-19-32-30(35)25-13-6-7-18-31-25/h3-7,12-14,16-18,22H,1,8-11,15,19-21H2,2H3,(H,32,35).

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

N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 16966287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).