2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride

C29H31ClN8O3 — CID 163330785

About 2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride

2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride (PubChem CID 163330785) has the molecular formula C29H31ClN8O3 and a molecular weight of 575.07 g/mol. Its IUPAC name is 2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride.

Molecular Properties

• Compound Name: 2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
• PubChem CID: 163330785
• Molecular Formula: C29H31ClN8O3
• Molecular Weight: 575.07 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride
• SMILES: Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.Cl
• InChI: InChI=1S/C29H30N8O3.ClH/c1-20-10-12-24(13-11-20)31-27-32-28(35-30-19-23-8-5-9-25(26(23)38)37(39)40)34-29(33-27)36-16-14-22(15-17-36)18-21-6-3-2-4-7-21;/h2-13,19,22,38H,14-18H2,1H3,(H2,31,32,33,34,35);1H/b30-19+
• InChIKey: JUUOSNZEYCHHOV-QUIZVCAPSA-N
• XLogP: 5.86
• TPSA: 141.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.07
LogP ≤ 5	5.86
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-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride?

The IUPAC name of 2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride (CID 163330785) is 2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride.

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

The canonical SMILES for 2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride is Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.Cl.

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

The InChIKey is JUUOSNZEYCHHOV-QUIZVCAPSA-N. The full InChI is InChI=1S/C29H30N8O3.ClH/c1-20-10-12-24(13-11-20)31-27-32-28(35-30-19-23-8-5-9-25(26(23)38)37(39)40)34-29(33-27)36-16-14-22(15-17-36)18-21-6-3-2-4-7-21;/h2-13,19,22,38H,14-18H2,1H3,(H2,31,32,33,34,35);1H/b30-19+;.

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

2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride has a molecular weight of 575.07 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol;hydrochloride is sourced from PubChem (CID 163330785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).