[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate

C13H15BrN2O4 — CID 7197888

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-9(17)15-7-6-13(19)20-8-12(18)16-11-5-3-2-4-10(11)14/h2-5H,6-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyXKTWWBBRXHEYCL-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.46
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate

[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate (PubChem CID 7197888) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate
PubChem CID7197888
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-9(17)15-7-6-13(19)20-8-12(18)16-11-5-3-2-4-10(11)14/h2-5H,6-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyXKTWWBBRXHEYCL-UHFFFAOYSA-N
XLogP1.46
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate 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

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197836
[2-(2-bromoanilino)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8946778
[2-(2-bromoanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625531
[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42967054
[2-(2-bromoanilino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555539
[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197279
[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651165
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
[2-(2-bromoanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842438
[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594788
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734254
2-(2-amino-2-methylpropoxy)-N-(2-bromophenyl)acetamide
CID 64537800

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate (CID 7197888) is [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate is CC(=O)NCCC(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate?
The InChIKey is XKTWWBBRXHEYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-9(17)15-7-6-13(19)20-8-12(18)16-11-5-3-2-4-10(11)14/h2-5H,6-8H2,1H3,(H,15,17)(H,16,18).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate?
[2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate has a molecular weight of 343.18 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 3-acetamidopropanoate is sourced from PubChem (CID 7197888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).