[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

C16H15BrN2O3 — CID 7149309

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C16H15BrN2O3/c1-10-4-2-3-5-14(10)19-15(20)9-22-16(21)12-8-11(17)6-7-13(12)18/h2-8H,9,18H2,1H3,(H,19,20)
InChIKeyBIZKAJLXVGAYCH-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.14
Rot. Bonds4

About [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149309) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149309
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C16H15BrN2O3/c1-10-4-2-3-5-14(10)19-15(20)9-22-16(21)12-8-11(17)6-7-13(12)18/h2-8H,9,18H2,1H3,(H,19,20)
InChIKeyBIZKAJLXVGAYCH-UHFFFAOYSA-N
XLogP3.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate 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-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(2-ethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149336
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149321
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365657
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30684694
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-amino-5-bromobenzoate
CID 24557017
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149171
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149341

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149309) is [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is Cc1ccccc1NC(=O)COC(=O)c1cc(Br)ccc1N.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is BIZKAJLXVGAYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10-4-2-3-5-14(10)19-15(20)9-22-16(21)12-8-11(17)6-7-13(12)18/h2-8H,9,18H2,1H3,(H,19,20).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 363.21 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).