4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid

C13H16BrN3O4 — CID 61449996

IUPAC4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
SMILESCCN(CC(=O)NC)C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrN3O4/c1-3-17(7-11(18)15-2)13(21)16-10-6-8(14)4-5-9(10)12(19)20/h4-6H,3,7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyLDSAWYBCROIZHZ-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.75
Rot. Bonds5

About 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid

4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid (PubChem CID 61449996) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
PubChem CID61449996
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
SMILESCCN(CC(=O)NC)C(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrN3O4/c1-3-17(7-11(18)15-2)13(21)16-10-6-8(14)4-5-9(10)12(19)20/h4-6H,3,7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20)
InChIKeyLDSAWYBCROIZHZ-UHFFFAOYSA-N
XLogP1.75
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-[[ethyl-[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

4-bromo-2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63692734
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]thiophene-3-carboxylic acid
CID 55177506
4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 43375083
3-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743381
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202518
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid (CID 61449996) is 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid is CCN(CC(=O)NC)C(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
The InChIKey is LDSAWYBCROIZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-3-17(7-11(18)15-2)13(21)16-10-6-8(14)4-5-9(10)12(19)20/h4-6H,3,7H2,1-2H3,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid?
4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid has a molecular weight of 358.19 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 61449996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).