N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide

C32H30N8O4 — CID 163120534

IUPACN,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(O)c(/C=N/c2cccc(Nc3nc(N4CCOCC4)nc(N(c4ccccc4)c4ccccc4)n3)c2)c1
InChIInChI=1S/C32H30N8O4/c41-29-15-14-28(40(42)43)20-23(29)22-33-24-8-7-9-25(21-24)34-30-35-31(38-16-18-44-19-17-38)37-32(36-30)39(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-15,20-22,40-42H,16-19H2,(H,34,35,36,37)/b33-22+
InChIKeyBJEFREDIHZNCSX-STKMKYKTSA-N
MW590.64 g/mol
LogP4.78
Rot. Bonds9

About N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide

N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide (PubChem CID 163120534) has the molecular formula C32H30N8O4 and a molecular weight of 590.64 g/mol. Its IUPAC name is N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide.

Molecular Properties

Compound NameN,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide
PubChem CID163120534
Molecular FormulaC32H30N8O4
Molecular Weight590.64 g/mol
Exact Mass590.24
IUPAC NameN,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(O)c(/C=N/c2cccc(Nc3nc(N4CCOCC4)nc(N(c4ccccc4)c4ccccc4)n3)c2)c1
InChIInChI=1S/C32H30N8O4/c41-29-15-14-28(40(42)43)20-23(29)22-33-24-8-7-9-25(21-24)34-30-35-31(38-16-18-44-19-17-38)37-32(36-30)39(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-15,20-22,40-42H,16-19H2,(H,34,35,36,37)/b33-22+
InChIKeyBJEFREDIHZNCSX-STKMKYKTSA-N
XLogP4.78
TPSA146.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]phenol
CID 135543566
2-[[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]-4-nitrophenol
CID 3679615
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
2-N-ethyl-6-morpholin-4-yl-4-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
CID 645138
2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol
CID 137059671
2-N-[[4-(dimethylamino)phenyl]methylideneamino]-6-morpholin-4-yl-4-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
CID 4289951
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 171979596
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 136914409
4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135905107
4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136772688
2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(2,4-dichlorophenyl)diazenyl]phenol
CID 137059894
4-(azepan-1-yl)-6-morpholin-4-yl-N,N-diphenyl-1,3,5-triazin-2-amine
CID 3927094

Frequently Asked Questions

What is the IUPAC name of N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide?
The IUPAC name of N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide (CID 163120534) is N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide.
What is the SMILES notation for N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide?
The canonical SMILES for N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide is [O-][NH+](O)c1ccc(O)c(/C=N/c2cccc(Nc3nc(N4CCOCC4)nc(N(c4ccccc4)c4ccccc4)n3)c2)c1.
What is the InChIKey of N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide?
The InChIKey is BJEFREDIHZNCSX-STKMKYKTSA-N. The full InChI is InChI=1S/C32H30N8O4/c41-29-15-14-28(40(42)43)20-23(29)22-33-24-8-7-9-25(21-24)34-30-35-31(38-16-18-44-19-17-38)37-32(36-30)39(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-15,20-22,40-42H,16-19H2,(H,34,35,36,37)/b33-22+.
What are the key properties of N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide?
N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide has a molecular weight of 590.64 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dihydroxy-3-[[3-[[4-morpholin-4-yl-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]iminomethyl]benzeneamine oxide is sourced from PubChem (CID 163120534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).