3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid

C12H13Br2N3O4 — CID 63112276

IUPAC3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
SMILESCNC(=O)CN(C)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H13Br2N3O4/c1-15-9(18)5-17(2)12(21)16-10-7(11(19)20)3-6(13)4-8(10)14/h3-4H,5H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyNYBGEXAUWVJEDU-UHFFFAOYSA-N
MW423.06 g/mol
LogP2.12
Rot. Bonds4

About 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid

3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid (PubChem CID 63112276) has the molecular formula C12H13Br2N3O4 and a molecular weight of 423.06 g/mol. Its IUPAC name is 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
PubChem CID63112276
Molecular FormulaC12H13Br2N3O4
Molecular Weight423.06 g/mol
Exact Mass420.93
IUPAC Name3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
SMILESCNC(=O)CN(C)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H13Br2N3O4/c1-15-9(18)5-17(2)12(21)16-10-7(11(19)20)3-6(13)4-8(10)14/h3-4H,5H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyNYBGEXAUWVJEDU-UHFFFAOYSA-N
XLogP2.12
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.06
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]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

5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320
3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 63112292
3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 63112329
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
2-[(4-amino-3-methylbutanoyl)amino]-3,5-dibromobenzoic acid
CID 81080755
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid (CID 63112276) is 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid is CNC(=O)CN(C)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The InChIKey is NYBGEXAUWVJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O4/c1-15-9(18)5-17(2)12(21)16-10-7(11(19)20)3-6(13)4-8(10)14/h3-4H,5H2,1-2H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid has a molecular weight of 423.06 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63112276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).