2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid

C16H14BrClN2O3 — CID 11418093

IUPAC2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid
SMILESCN(CC(=O)Nc1ccccc1C(=O)O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H14BrClN2O3/c1-20(10-6-7-12(17)13(18)8-10)9-15(21)19-14-5-3-2-4-11(14)16(22)23/h2-8H,9H2,1H3,(H,19,21)(H,22,23)
InChIKeyUEJPULYIFJCCEN-UHFFFAOYSA-N
MW397.66 g/mol
LogP3.88
Rot. Bonds5

About 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid

2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid (PubChem CID 11418093) has the molecular formula C16H14BrClN2O3 and a molecular weight of 397.66 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid
PubChem CID11418093
Molecular FormulaC16H14BrClN2O3
Molecular Weight397.66 g/mol
Exact Mass395.99
IUPAC Name2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid
SMILESCN(CC(=O)Nc1ccccc1C(=O)O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H14BrClN2O3/c1-20(10-6-7-12(17)13(18)8-10)9-15(21)19-14-5-3-2-4-11(14)16(22)23/h2-8H,9H2,1H3,(H,19,21)(H,22,23)
InChIKeyUEJPULYIFJCCEN-UHFFFAOYSA-N
XLogP3.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.66
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichlorophenyl)-2-(N-methylanilino)acetamide
CID 2685123
N-(2-acetylphenyl)-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 8593322
2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
CID 68881859
2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]benzoic acid
CID 53264106
2-[[2-(2-chlorophenyl)acetyl]amino]benzoic acid
CID 17296977
2-[N-acetyl-4-(dimethylamino)anilino]-N-(2-chlorophenyl)acetamide
CID 113176752
2-[[4-chloro-3-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 17361903
N-(2-chloro-4-methoxyphenyl)-2-(N-methylanilino)acetamide
CID 86860335
N-[5-chloro-2-(dimethylamino)phenyl]-2-(N-methylanilino)acetamide
CID 55353426
3-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybenzoic acid
CID 104832839
N-(5-amino-2-chlorophenyl)-2-(3-hydroxy-N-methylanilino)acetamide
CID 107733825
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoic acid
CID 51344434

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid (CID 11418093) is 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid is CN(CC(=O)Nc1ccccc1C(=O)O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid?
The InChIKey is UEJPULYIFJCCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O3/c1-20(10-6-7-12(17)13(18)8-10)9-15(21)19-14-5-3-2-4-11(14)16(22)23/h2-8H,9H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid?
2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid has a molecular weight of 397.66 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid is sourced from PubChem (CID 11418093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).