2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid

C13H17BrN2O3 — CID 115296696

IUPAC2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
SMILESCC(C)CN(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-8(2)7-16(3)13(19)15-9-4-5-11(14)10(6-9)12(17)18/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyRBYFNEFZYGWJQM-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.27
Rot. Bonds4

About 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid

2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid (PubChem CID 115296696) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
PubChem CID115296696
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
SMILESCC(C)CN(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-8(2)7-16(3)13(19)15-9-4-5-11(14)10(6-9)12(17)18/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyRBYFNEFZYGWJQM-UHFFFAOYSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid 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-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
CID 115296972
2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
CID 115296752
2-bromo-5-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]benzoic acid
CID 115296982
2-fluoro-5-[[2-hydroxypropyl(methyl)carbamoyl]amino]benzoic acid
CID 55061089
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 115296818
1-[4-[[methyl(2-methylpropyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914141

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid (CID 115296696) is 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid is CC(C)CN(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
The InChIKey is RBYFNEFZYGWJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)7-16(3)13(19)15-9-4-5-11(14)10(6-9)12(17)18/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid?
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 115296696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).