N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide

C30H36N6O — CID 89119926

About N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 89119926) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
• PubChem CID: 89119926
• Molecular Formula: C30H36N6O
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.30
• IUPAC Name: N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide
• SMILES: C=C/C=C\c1cc(NC(=C)N(CCN(C)C)Cc2ccc(C(=O)Nc3ccccc3N)nc2)ccc1C
• InChI: InChI=1S/C30H36N6O/c1-6-7-10-25-19-26(15-13-22(25)2)33-23(3)36(18-17-35(4)5)21-24-14-16-29(32-20-24)30(37)34-28-12-9-8-11-27(28)31/h6-16,19-20,33H,1,3,17-18,21,31H2,2,4-5H3,(H,34,37)/b10-7-
• InChIKey: OMFIZLVKGDQYFU-YFHOEESVSA-N
• XLogP: 5.37
• TPSA: 86.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide (CID 89119926) is N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide is C=C/C=C\c1cc(NC(=C)N(CCN(C)C)Cc2ccc(C(=O)Nc3ccccc3N)nc2)ccc1C.

What is the InChIKey of N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?

The InChIKey is OMFIZLVKGDQYFU-YFHOEESVSA-N. The full InChI is InChI=1S/C30H36N6O/c1-6-7-10-25-19-26(15-13-22(25)2)33-23(3)36(18-17-35(4)5)21-24-14-16-29(32-20-24)30(37)34-28-12-9-8-11-27(28)31/h6-16,19-20,33H,1,3,17-18,21,31H2,2,4-5H3,(H,34,37)/b10-7-.

What are the key properties of N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[1-[3-[(1Z)-buta-1,3-dienyl]-4-methylanilino]ethenyl-[2-(dimethylamino)ethyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89119926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).