N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide

C29H39N7O — CID 89124435

About N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide

N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 89124435) has the molecular formula C29H39N7O and a molecular weight of 501.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide
• PubChem CID: 89124435
• Molecular Formula: C29H39N7O
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.32
• IUPAC Name: N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide
• SMILES: C=C(Nc1ccc(N(C)C)cc1)N(CCCCN(C)C)Cc1ccc(C(=O)Nc2ccccc2N)nc1
• InChI: InChI=1S/C29H39N7O/c1-22(32-24-13-15-25(16-14-24)35(4)5)36(19-9-8-18-34(2)3)21-23-12-17-28(31-20-23)29(37)33-27-11-7-6-10-26(27)30/h6-7,10-17,20,32H,1,8-9,18-19,21,30H2,2-5H3,(H,33,37)
• InChIKey: FVPLHIXVRSFQRJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 89.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide (CID 89124435) is N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide is C=C(Nc1ccc(N(C)C)cc1)N(CCCCN(C)C)Cc1ccc(C(=O)Nc2ccccc2N)nc1.

What is the InChIKey of N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide?

The InChIKey is FVPLHIXVRSFQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O/c1-22(32-24-13-15-25(16-14-24)35(4)5)36(19-9-8-18-34(2)3)21-23-12-17-28(31-20-23)29(37)33-27-11-7-6-10-26(27)30/h6-7,10-17,20,32H,1,8-9,18-19,21,30H2,2-5H3,(H,33,37).

What are the key properties of N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide?

N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 501.68 g/mol, XLogP of 4.71, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-5-[[1-[4-(dimethylamino)anilino]ethenyl-[4-(dimethylamino)butyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89124435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).