[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate

C20H22BrNO4 — CID 7210798

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)ccc1Br
InChIInChI=1S/C20H22BrNO4/c1-13(2)11-25-17-7-4-15(5-8-17)20(24)26-12-19(23)22-16-6-9-18(21)14(3)10-16/h4-10,13H,11-12H2,1-3H3,(H,22,23)
InChIKeyWGMDCMWHKASBNW-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.59
Rot. Bonds7

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 7210798) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
PubChem CID7210798
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)ccc1Br
InChIInChI=1S/C20H22BrNO4/c1-13(2)11-25-17-7-4-15(5-8-17)20(24)26-12-19(23)22-16-6-9-18(21)14(3)10-16/h4-10,13H,11-12H2,1-3H3,(H,22,23)
InChIKeyWGMDCMWHKASBNW-UHFFFAOYSA-N
XLogP4.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate 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-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(3-acetylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680545
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194340
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210874
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680608
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 23884703
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 7777348
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194212
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1H-indazole-6-carboxylate
CID 33056529
N-(4-bromo-3-methylphenyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174629

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate (CID 7210798) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate is Cc1cc(NC(=O)COC(=O)c2ccc(OCC(C)C)cc2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is WGMDCMWHKASBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(2)11-25-17-7-4-15(5-8-17)20(24)26-12-19(23)22-16-6-9-18(21)14(3)10-16/h4-10,13H,11-12H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 420.30 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7210798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).