N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide

C27H30N4O2 — CID 16965931

About N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide

N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (PubChem CID 16965931) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
• PubChem CID: 16965931
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
• SMILES: CC(C)c1ccccc1OCCCn1c(CCNC(=O)c2ccncc2)nc2ccccc21
• InChI: InChI=1S/C27H30N4O2/c1-20(2)22-8-3-6-11-25(22)33-19-7-18-31-24-10-5-4-9-23(24)30-26(31)14-17-29-27(32)21-12-15-28-16-13-21/h3-6,8-13,15-16,20H,7,14,17-19H2,1-2H3,(H,29,32)
• InChIKey: ZVDYICYQEOXZTD-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.00
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-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?

The IUPAC name of N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide (CID 16965931) is N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is CC(C)c1ccccc1OCCCn1c(CCNC(=O)c2ccncc2)nc2ccccc21.

What is the InChIKey of N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?

The InChIKey is ZVDYICYQEOXZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-20(2)22-8-3-6-11-25(22)33-19-7-18-31-24-10-5-4-9-23(24)30-26(31)14-17-29-27(32)21-12-15-28-16-13-21/h3-6,8-13,15-16,20H,7,14,17-19H2,1-2H3,(H,29,32).

What are the key properties of N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide?

N-[2-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.00, 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-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 16965931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).