2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C20H20N8O4 — CID 171979596

About 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 171979596) has the molecular formula C20H20N8O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 171979596
• Molecular Formula: C20H20N8O4
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.16
• IUPAC Name: 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCOCC3)n2)c1
• InChI: InChI=1S/C20H20N8O4/c29-17-7-2-1-4-14(17)13-21-26-19-23-18(22-15-5-3-6-16(12-15)28(30)31)24-20(25-19)27-8-10-32-11-9-27/h1-7,12-13,29H,8-11H2,(H2,22,23,24,25,26)/b21-13+
• InChIKey: XBOVKCSBMLRJAN-FYJGNVAPSA-N
• XLogP: 2.51
• TPSA: 150.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	2.51
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-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 171979596) is 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1cccc(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCOCC3)n2)c1.

What is the InChIKey of 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The InChIKey is XBOVKCSBMLRJAN-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H20N8O4/c29-17-7-2-1-4-14(17)13-21-26-19-23-18(22-15-5-3-6-16(12-15)28(30)31)24-20(25-19)27-8-10-32-11-9-27/h1-7,12-13,29H,8-11H2,(H2,22,23,24,25,26)/b21-13+.

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

2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 436.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 171979596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).