6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide

C33H36ClN3O3 — CID 86303919

About 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide

6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide (PubChem CID 86303919) has the molecular formula C33H36ClN3O3 and a molecular weight of 558.12 g/mol. Its IUPAC name is 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide
• PubChem CID: 86303919
• Molecular Formula: C33H36ClN3O3
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.24
• IUPAC Name: 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide
• SMILES: CCN(CC)CCCOc1ccc(NC(=O)c2ccc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2)cc1
• InChI: InChI=1S/C33H36ClN3O3/c1-3-37(4-2)21-5-22-39-31-17-13-29(14-18-31)36-33(38)27-10-19-32(35-24-27)26-8-15-30(16-9-26)40-23-20-25-6-11-28(34)12-7-25/h6-19,24H,3-5,20-23H2,1-2H3,(H,36,38)
• InChIKey: CTDHCCOBLIRFBM-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.12
LogP ≤ 5	7.39
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 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide (CID 86303919) is 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide is CCN(CC)CCCOc1ccc(NC(=O)c2ccc(-c3ccc(OCCc4ccc(Cl)cc4)cc3)nc2)cc1.

What is the InChIKey of 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide?

The InChIKey is CTDHCCOBLIRFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O3/c1-3-37(4-2)21-5-22-39-31-17-13-29(14-18-31)36-33(38)27-10-19-32(35-24-27)26-8-15-30(16-9-26)40-23-20-25-6-11-28(34)12-7-25/h6-19,24H,3-5,20-23H2,1-2H3,(H,36,38).

What are the key properties of 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide?

6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide has a molecular weight of 558.12 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-N-[4-[3-(diethylamino)propoxy]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 86303919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).