N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide

C28H32N4O2 — CID 16966416

About N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide

N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide (PubChem CID 16966416) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
• PubChem CID: 16966416
• Molecular Formula: C28H32N4O2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.25
• IUPAC Name: N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
• SMILES: Cc1ccc(C(C)C)c(OCCCn2c(CCNC(=O)c3ccccn3)nc3ccccc32)c1
• InChI: InChI=1S/C28H32N4O2/c1-20(2)22-13-12-21(3)19-26(22)34-18-8-17-32-25-11-5-4-9-23(25)31-27(32)14-16-30-28(33)24-10-6-7-15-29-24/h4-7,9-13,15,19-20H,8,14,16-18H2,1-3H3,(H,30,33)
• InChIKey: OTGDMCPYTWWLLF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.30
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-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide (CID 16966416) is N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide is Cc1ccc(C(C)C)c(OCCCn2c(CCNC(=O)c3ccccn3)nc3ccccc32)c1.

What is the InChIKey of N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide?

The InChIKey is OTGDMCPYTWWLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-20(2)22-13-12-21(3)19-26(22)34-18-8-17-32-25-11-5-4-9-23(25)31-27(32)14-16-30-28(33)24-10-6-7-15-29-24/h4-7,9-13,15,19-20H,8,14,16-18H2,1-3H3,(H,30,33).

What are the key properties of N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide?

N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 16966416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).