2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid

C13H17BrN2O3 — CID 82797152

IUPAC2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C13H17BrN2O3/c1-8(2)6-16(7-12(17)18)11-4-3-9(13(15)19)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyORCFLKIYAHCFCH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.10
Rot. Bonds6

About 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid

2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid (PubChem CID 82797152) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
PubChem CID82797152
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C13H17BrN2O3/c1-8(2)6-16(7-12(17)18)11-4-3-9(13(15)19)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyORCFLKIYAHCFCH-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
2-[2-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
CID 107425014
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 82797977
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
2-[3-bromo-2-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 114880155
1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
2-[4-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 55244982
2-[2-bromo-4-cyano-N-(2-methylpropyl)anilino]acetamide
CID 82798023
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
CID 55003908
2-[2-hydroxy-N-(2-methylpropyl)anilino]acetic acid
CID 138423714

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid?
The IUPAC name of 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid (CID 82797152) is 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid?
The canonical SMILES for 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid is CC(C)CN(CC(=O)O)c1ccc(C(N)=O)cc1Br.
What is the InChIKey of 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid?
The InChIKey is ORCFLKIYAHCFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)6-16(7-12(17)18)11-4-3-9(13(15)19)5-10(11)14/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid?
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic 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 2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid is sourced from PubChem (CID 82797152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).