3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide

C22H24N4O4 — CID 21142197

IUPAC3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide
SMILESCc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(c1cnc2ccccc2n1)[NH+]([O-])O
InChIInChI=1S/C22H24N4O4/c1-13-8-7-9-14(22(2,3)4)18(13)25-21(28)20(27)19(26(29)30)17-12-23-15-10-5-6-11-16(15)24-17/h5-12,19,26,29H,1-4H3,(H,25,28)
InChIKeyQVIOFPVJSSZAQW-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.26
Rot. Bonds5

About 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide

3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide (PubChem CID 21142197) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide.

Molecular Properties

Compound Name3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide
PubChem CID21142197
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide
SMILESCc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(c1cnc2ccccc2n1)[NH+]([O-])O
InChIInChI=1S/C22H24N4O4/c1-13-8-7-9-14(22(2,3)4)18(13)25-21(28)20(27)19(26(29)30)17-12-23-15-10-5-6-11-16(15)24-17/h5-12,19,26,29H,1-4H3,(H,25,28)
InChIKeyQVIOFPVJSSZAQW-UHFFFAOYSA-N
XLogP2.26
TPSA119.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-tert-butyl-6-methylphenyl)-3-cyclopentylurea
CID 67522114
3-quinoxalin-2-ylbutan-2-one
CID 63196763
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
1-quinoxalin-2-yl-1-sulfanylpropan-2-one
CID 175599702
1-(2-tert-butyl-6-methylphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3820122
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822629
2-[(4R)-3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl]-N-(2-tert-butyl-6-methylphenyl)-2-oxoacetamide
CID 124632154
(2,2-dimethyl-1-quinoxalin-2-ylpropyl)hydrazine
CID 107357866
(Z,3S)-N-(2-tert-butyl-6-methylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-6-phenylhex-5-enamide
CID 98385550
N-(2,6-dimethylphenyl)-2-(4-quinoxalin-2-ylphenoxy)propanamide
CID 53112242
N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide
CID 20844006
N-(2-tert-butylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515358

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide?
The IUPAC name of 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide (CID 21142197) is 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide.
What is the SMILES notation for 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide?
The canonical SMILES for 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide is Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)C(c1cnc2ccccc2n1)[NH+]([O-])O.
What is the InChIKey of 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide?
The InChIKey is QVIOFPVJSSZAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13-8-7-9-14(22(2,3)4)18(13)25-21(28)20(27)19(26(29)30)17-12-23-15-10-5-6-11-16(15)24-17/h5-12,19,26,29H,1-4H3,(H,25,28).
What are the key properties of 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide?
3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide has a molecular weight of 408.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide is sourced from PubChem (CID 21142197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).