6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide

C30H30ClN3O5 — CID 25218735

About 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide

6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide (PubChem CID 25218735) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
• PubChem CID: 25218735
• Molecular Formula: C30H30ClN3O5
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.19
• IUPAC Name: 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
• SMILES: COc1cc(-c2nc(NCc3cccc(Cl)c3)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C30H30ClN3O5/c1-36-25-17-21(18-26(37-2)29(25)38-3)28-24(30(35)32-14-15-39-23-10-5-4-6-11-23)12-13-27(34-28)33-19-20-8-7-9-22(31)16-20/h4-13,16-18H,14-15,19H2,1-3H3,(H,32,35)(H,33,34)
• InChIKey: KPIGZSSKXOZWTD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide?

The IUPAC name of 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide (CID 25218735) is 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide is COc1cc(-c2nc(NCc3cccc(Cl)c3)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.

What is the InChIKey of 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide?

The InChIKey is KPIGZSSKXOZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-36-25-17-21(18-26(37-2)29(25)38-3)28-24(30(35)32-14-15-39-23-10-5-4-6-11-23)12-13-27(34-28)33-19-20-8-7-9-22(31)16-20/h4-13,16-18H,14-15,19H2,1-3H3,(H,32,35)(H,33,34).

What are the key properties of 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide?

6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide has a molecular weight of 548.04 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 25218735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).