methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate

C17H15BrN2O4 — CID 108528189

IUPACmethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C17H15BrN2O4/c1-10-9-12(18)5-8-14(10)20-16(22)15(21)19-13-6-3-11(4-7-13)17(23)24-2/h3-9H,1-2H3,(H,19,21)(H,20,22)
InChIKeyAHFJATJLUFOZMU-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.12
Rot. Bonds3

About methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate

methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108528189) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108528189
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Namemethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2C)cc1
InChIInChI=1S/C17H15BrN2O4/c1-10-9-12(18)5-8-14(10)20-16(22)15(21)19-13-6-3-11(4-7-13)17(23)24-2/h3-9H,1-2H3,(H,19,21)(H,20,22)
InChIKeyAHFJATJLUFOZMU-UHFFFAOYSA-N
XLogP3.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)oxamide
CID 108502691
N'-(4-bromo-2-methylphenyl)-N-(4-bromo-3-methylphenyl)oxamide
CID 108532618
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
N'-(3-acetamidophenyl)-N-(4-bromo-2-methylphenyl)oxamide
CID 108526648
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4-methoxycarbonylphenyl)methyl]-methylazanium
CID 9303377
methyl N-[4-(4-bromo-2-methylanilino)phenyl]carbamate
CID 112989101
N-(4-bromo-2-methylphenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 108515633
ethyl N-[4-[(4-bromo-2-methylphenyl)carbamoyl]phenyl]carbamate
CID 9159193
N-(4-bromo-2-methylphenyl)-N'-(2-bromophenyl)oxamide
CID 108531900
N-(4-bromo-2-methylphenyl)-4-(2,2-dimethylpropanoylamino)benzamide
CID 1370379
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636
methyl 3-[[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylbenzoate
CID 32701380

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate (CID 108528189) is methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2C)cc1.
What is the InChIKey of methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is AHFJATJLUFOZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-10-9-12(18)5-8-14(10)20-16(22)15(21)19-13-6-3-11(4-7-13)17(23)24-2/h3-9H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 391.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108528189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).