[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C20H18N4O6 — CID 9485670

IUPAC[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(-c2ccc(C)cc2)no1
InChIInChI=1S/C20H18N4O6/c1-12-3-5-13(6-4-12)17-10-19(30-23-17)22-18(25)11-29-20(26)15-9-14(24(27)28)7-8-16(15)21-2/h3-10,21H,11H2,1-2H3,(H,22,25)
InChIKeyYFTOJYMTIFSPGP-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.40
Rot. Bonds7

About [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 9485670) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID9485670
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(-c2ccc(C)cc2)no1
InChIInChI=1S/C20H18N4O6/c1-12-3-5-13(6-4-12)17-10-19(30-23-17)22-18(25)11-29-20(26)15-9-14(24(27)28)7-8-16(15)21-2/h3-10,21H,11H2,1-2H3,(H,22,25)
InChIKeyYFTOJYMTIFSPGP-UHFFFAOYSA-N
XLogP3.40
TPSA136.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 7517793
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 56530016
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-nitrobenzoate
CID 7603828
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752008
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7523077
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752196
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 16961974

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 9485670) is [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(-c2ccc(C)cc2)no1.
What is the InChIKey of [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is YFTOJYMTIFSPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-12-3-5-13(6-4-12)17-10-19(30-23-17)22-18(25)11-29-20(26)15-9-14(24(27)28)7-8-16(15)21-2/h3-10,21H,11H2,1-2H3,(H,22,25).
What are the key properties of [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 410.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 9485670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).