[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate

C18H19N3O3 — CID 3348161

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C18H19N3O3/c1-13(2)18(23)24-12-17(22)19-14-8-10-16(11-9-14)21-20-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,19,22)/b21-20+
InChIKeyGKRVAYJZEFZZFN-QZQOTICOSA-N
MW325.37 g/mol
LogP4.24
Rot. Bonds6

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate (PubChem CID 3348161) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate
PubChem CID3348161
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C18H19N3O3/c1-13(2)18(23)24-12-17(22)19-14-8-10-16(11-9-14)21-20-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,19,22)/b21-20+
InChIKeyGKRVAYJZEFZZFN-QZQOTICOSA-N
XLogP4.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl oxanilate
CID 73826
2,2'-oxybis[N-(4-methylphenyl)acetamide]
CID 3391212
Acetoxyacetanilide
CID 247117
N-[4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 885686
2,2-dimethyl-N-(4-phenyldiazenylphenyl)propanamide
CID 3097536
methyl 4-oxo-4-({4-[(E)-phenyldiazenyl]phenyl}amino)butanoate
CID 3109089
Butanoic acid [2-oxo-2-(4-phenyldiazenylanilino)ethyl] ester
CID 4025697
Cyclopropanecarboxylic acid, 2-oxo-2-[[4-(2-phenyldiazenyl)phenyl]amino]ethyl ester
CID 4042008
Acetamide, 2-(acetyloxy)-N-[4-(2-phenyldiazenyl)phenyl]-
CID 4247073
[2-Oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylcyclopropane-1-carboxylate
CID 5060860
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 16340003
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518927

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate (CID 3348161) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate?
The InChIKey is GKRVAYJZEFZZFN-QZQOTICOSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-13(2)18(23)24-12-17(22)19-14-8-10-16(11-9-14)21-20-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,19,22)/b21-20+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate has a molecular weight of 325.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methylpropanoate is sourced from PubChem (CID 3348161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).