4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol

C26H30N8O4 — CID 136844832

About 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol

4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 136844832) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
• PubChem CID: 136844832
• Molecular Formula: C26H30N8O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
• SMILES: O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1O
• InChI: InChI=1S/C26H30N8O4/c35-23-21(16-20(17-22(23)34(36)37)15-19-7-3-1-4-8-19)18-27-31-24-28-25(32-9-5-2-6-10-32)30-26(29-24)33-11-13-38-14-12-33/h1,3-4,7-8,16-18,35H,2,5-6,9-15H2,(H,28,29,30,31)/b27-18-
• InChIKey: XDCWPCDLNGEYEU-IMRQLAEWSA-N
• XLogP: 3.35
• TPSA: 142.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol?

The IUPAC name of 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol (CID 136844832) is 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol.

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

The canonical SMILES for 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1O.

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

The InChIKey is XDCWPCDLNGEYEU-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H30N8O4/c35-23-21(16-20(17-22(23)34(36)37)15-19-7-3-1-4-8-19)18-27-31-24-28-25(32-9-5-2-6-10-32)30-26(29-24)33-11-13-38-14-12-33/h1,3-4,7-8,16-18,35H,2,5-6,9-15H2,(H,28,29,30,31)/b27-18-.

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

4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 518.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-[(Z)-[(4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 136844832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).