N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide

C31H40N6O4 — CID 89119876

About N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 89119876) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 89119876
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide
• SMILES: C=C(Nc1ccc(OC)c(OC)c1)N(CCCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1
• InChI: InChI=1S/C31H40N6O4/c1-23(34-25-11-13-29(39-2)30(20-25)40-3)37(15-7-6-14-36-16-18-41-19-17-36)22-24-10-12-28(33-21-24)31(38)35-27-9-5-4-8-26(27)32/h4-5,8-13,20-21,34H,1,6-7,14-19,22,32H2,2-3H3,(H,35,38)
• InChIKey: QPDAUICLRJWNED-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 114.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide (CID 89119876) is N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide is C=C(Nc1ccc(OC)c(OC)c1)N(CCCCN1CCOCC1)Cc1ccc(C(=O)Nc2ccccc2N)nc1.

What is the InChIKey of N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is QPDAUICLRJWNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-23(34-25-11-13-29(39-2)30(20-25)40-3)37(15-7-6-14-36-16-18-41-19-17-36)22-24-10-12-28(33-21-24)31(38)35-27-9-5-4-8-26(27)32/h4-5,8-13,20-21,34H,1,6-7,14-19,22,32H2,2-3H3,(H,35,38).

What are the key properties of N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 4.43, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89119876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).