methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate

C13H16BrNO3 — CID 115174690

IUPACmethyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCCc1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c1-18-13(17)7-6-12(16)15-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyXQBYKPGULFIVNT-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.06
Rot. Bonds6

About methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate

methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate (PubChem CID 115174690) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate
PubChem CID115174690
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NCCc1ccccc1Br
InChIInChI=1S/C13H16BrNO3/c1-18-13(17)7-6-12(16)15-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,15,16)
InChIKeyXQBYKPGULFIVNT-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate 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

methyl 6-(2-bromophenyl)-4-oxohexanoate
CID 63899687
N-[2-(2-bromophenyl)ethyl]-3-methylsulfanylpropanamide
CID 71935204
methyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132987
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
1-[2-(2-bromophenyl)ethyl]-3-(cyanomethyl)urea
CID 108864921
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
4-[3-(2-bromophenyl)propanoylamino]butanoic acid
CID 75428748
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
3-(2-bromophenyl)-N-[2-(3-methoxyphenoxy)ethyl]propanamide
CID 55831044
3-[(2-bromophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 112686507
ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132871
methyl 4-(2-bromophenyl)-2-oxobutanoate
CID 18370164

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate (CID 115174690) is methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate is COC(=O)CCC(=O)NCCc1ccccc1Br.
What is the InChIKey of methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate?
The InChIKey is XQBYKPGULFIVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-13(17)7-6-12(16)15-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H,15,16).
What are the key properties of methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate?
methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate has a molecular weight of 314.18 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 115174690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).