2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol

C21H22N8O3 — CID 135466655

About 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol

2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135466655) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135466655
• Molecular Formula: C21H22N8O3
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.18
• IUPAC Name: 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
• SMILES: O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1
• InChI: InChI=1S/C21H22N8O3/c30-18-10-9-17(29(31)32)13-15(18)14-22-27-20-24-19(23-16-7-3-1-4-8-16)25-21(26-20)28-11-5-2-6-12-28/h1,3-4,7-10,13-14,30H,2,5-6,11-12H2,(H2,23,24,25,26,27)/b22-14+
• InChIKey: AJKMPGNMXMRXLW-HYARGMPZSA-N
• XLogP: 3.67
• TPSA: 141.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

The IUPAC name of 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol (CID 135466655) is 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol.

What is the SMILES notation for 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

The canonical SMILES for 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1.

What is the InChIKey of 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

The InChIKey is AJKMPGNMXMRXLW-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N8O3/c30-18-10-9-17(29(31)32)13-15(18)14-22-27-20-24-19(23-16-7-3-1-4-8-16)25-21(26-20)28-11-5-2-6-12-28/h1,3-4,7-10,13-14,30H,2,5-6,11-12H2,(H2,23,24,25,26,27)/b22-14+.

What are the key properties of 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol?

2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 434.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135466655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).