2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

C29H29N9O5 — CID 136835444

About 2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (PubChem CID 136835444) has the molecular formula C29H29N9O5 and a molecular weight of 583.61 g/mol. Its IUPAC name is 2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

Molecular Properties

• Compound Name: 2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• PubChem CID: 136835444
• Molecular Formula: C29H29N9O5
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.23
• IUPAC Name: 2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• SMILES: Cc1ccc(Nc2nc(N/N=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C29H29N9O5/c1-19-7-9-23(10-8-19)31-27-32-28(35-30-18-22-16-24(37(40)41)17-25(26(22)39)38(42)43)34-29(33-27)36-13-11-21(12-14-36)15-20-5-3-2-4-6-20/h2-10,16-18,21,39H,11-15H2,1H3,(H2,31,32,33,34,35)/b30-18-
• InChIKey: RFHHIDGTVPLCNA-YKQZZPSBSA-N
• XLogP: 5.35
• TPSA: 184.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The IUPAC name of 2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (CID 136835444) is 2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

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

The canonical SMILES for 2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is Cc1ccc(Nc2nc(N/N=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.

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

The InChIKey is RFHHIDGTVPLCNA-YKQZZPSBSA-N. The full InChI is InChI=1S/C29H29N9O5/c1-19-7-9-23(10-8-19)31-27-32-28(35-30-18-22-16-24(37(40)41)17-25(26(22)39)38(42)43)34-29(33-27)36-13-11-21(12-14-36)15-20-5-3-2-4-6-20/h2-10,16-18,21,39H,11-15H2,1H3,(H2,31,32,33,34,35)/b30-18-.

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

2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol has a molecular weight of 583.61 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is sourced from PubChem (CID 136835444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).