4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol

C30H31BrN8O5 — CID 137059965

About 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol

4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol (PubChem CID 137059965) has the molecular formula C30H31BrN8O5 and a molecular weight of 663.53 g/mol. Its IUPAC name is 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol.

Molecular Properties

• Compound Name: 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
• PubChem CID: 137059965
• Molecular Formula: C30H31BrN8O5
• Molecular Weight: 663.53 g/mol
• Exact Mass: 662.16
• IUPAC Name: 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol
• SMILES: COc1ccc(Nc2nc(N/N=C\c3cc(Br)c(O)c(OC)c3[N+](=O)[O-])nc(N3CCC(Cc4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C30H31BrN8O5/c1-43-23-10-8-22(9-11-23)33-28-34-29(37-32-18-21-17-24(31)26(40)27(44-2)25(21)39(41)42)36-30(35-28)38-14-12-20(13-15-38)16-19-6-4-3-5-7-19/h3-11,17-18,20,40H,12-16H2,1-2H3,(H2,33,34,35,36,37)/b32-18-
• InChIKey: AOBABZYLPILJGY-CAQPMQTCSA-N
• XLogP: 5.91
• TPSA: 160.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol?

The IUPAC name of 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol (CID 137059965) is 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol.

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

The canonical SMILES for 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol is COc1ccc(Nc2nc(N/N=C\c3cc(Br)c(O)c(OC)c3[N+](=O)[O-])nc(N3CCC(Cc4ccccc4)CC3)n2)cc1.

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

The InChIKey is AOBABZYLPILJGY-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H31BrN8O5/c1-43-23-10-8-22(9-11-23)33-28-34-29(37-32-18-21-17-24(31)26(40)27(44-2)25(21)39(41)42)36-30(35-28)38-14-12-20(13-15-38)16-19-6-4-3-5-7-19/h3-11,17-18,20,40H,12-16H2,1-2H3,(H2,33,34,35,36,37)/b32-18-.

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

4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol has a molecular weight of 663.53 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[[4-(4-benzylpiperidin-1-yl)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-bromo-2-methoxy-3-nitrophenol is sourced from PubChem (CID 137059965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).