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

C21H22N8O4 — CID 135906066

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

2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 135906066) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

• Compound Name: 2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
• PubChem CID: 135906066
• Molecular Formula: C21H22N8O4
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol
• SMILES: O=[N+]([O-])c1cccc(/C=N\Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1O
• InChI: InChI=1S/C21H22N8O4/c30-18-16(7-4-8-17(18)29(31)32)14-23-27-20-24-19(22-13-15-5-2-1-3-6-15)25-21(26-20)28-9-11-33-12-10-28/h1-8,14,30H,9-13H2,(H2,22,24,25,26,27)/b23-14-
• InChIKey: SFTBQTIUODSOKR-UCQKPKSFSA-N
• XLogP: 2.38
• TPSA: 150.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
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 2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol?

The IUPAC name of 2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol (CID 135906066) is 2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol.

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

The canonical SMILES for 2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N\Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1O.

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

The InChIKey is SFTBQTIUODSOKR-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H22N8O4/c30-18-16(7-4-8-17(18)29(31)32)14-23-27-20-24-19(22-13-15-5-2-1-3-6-15)25-21(26-20)28-9-11-33-12-10-28/h1-8,14,30H,9-13H2,(H2,22,24,25,26,27)/b23-14-.

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

2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 450.46 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 135906066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).