[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate

C14H17BrN2O4 — CID 7197836

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-9-3-4-12(11(15)7-9)17-13(19)8-21-14(20)5-6-16-10(2)18/h3-4,7H,5-6,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyTYLXHMSZSVZJBM-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.77
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate (PubChem CID 7197836) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate
PubChem CID7197836
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-9-3-4-12(11(15)7-9)17-13(19)8-21-14(20)5-6-16-10(2)18/h3-4,7H,5-6,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyTYLXHMSZSVZJBM-UHFFFAOYSA-N
XLogP1.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197888
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796359
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473570
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464695
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8860364
N'-(2-bromo-4-methylphenyl)-N-propylpropanediamide
CID 108940742

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate (CID 7197836) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate?
The InChIKey is TYLXHMSZSVZJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-9-3-4-12(11(15)7-9)17-13(19)8-21-14(20)5-6-16-10(2)18/h3-4,7H,5-6,8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate has a molecular weight of 357.20 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate is sourced from PubChem (CID 7197836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).