3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid

C13H17BrN2O3 — CID 82798469

IUPAC3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C13H17BrN2O3/c1-3-16(7-8(2)13(18)19)11-5-4-9(12(15)17)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyUJZKAJFZMSKZCW-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.10
Rot. Bonds6

About 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid

3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid (PubChem CID 82798469) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
PubChem CID82798469
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C13H17BrN2O3/c1-3-16(7-8(2)13(18)19)11-5-4-9(12(15)17)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyUJZKAJFZMSKZCW-UHFFFAOYSA-N
XLogP2.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-carbamoyl-N-ethylanilino)acetic acid
CID 82798099
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide
CID 82789748
3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
CID 55007341
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039
2-[2-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
CID 107425014
3-bromo-4-[ethyl(piperidin-2-ylmethyl)amino]benzamide
CID 106641907
2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 82797977
3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
CID 82319869
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid (CID 82798469) is 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1ccc(C(N)=O)cc1Br.
What is the InChIKey of 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid?
The InChIKey is UJZKAJFZMSKZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-16(7-8(2)13(18)19)11-5-4-9(12(15)17)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid?
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82798469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).