methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate

C19H21BrN2O3 — CID 55820086

IUPACmethyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)Nc1ccc(Br)c(C)c1)Cc1ccccc1
InChIInChI=1S/C19H21BrN2O3/c1-14-10-16(8-9-17(14)20)21-18(23)12-22(13-19(24)25-2)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyVHNSILKIZWITTG-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.37
Rot. Bonds7

About methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate

methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate (PubChem CID 55820086) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate
PubChem CID55820086
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Namemethyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate
SMILESCOC(=O)CN(CC(=O)Nc1ccc(Br)c(C)c1)Cc1ccccc1
InChIInChI=1S/C19H21BrN2O3/c1-14-10-16(8-9-17(14)20)21-18(23)12-22(13-19(24)25-2)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyVHNSILKIZWITTG-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate 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

methyl 2-[benzyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60565339
methyl 2-[benzyl-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]acetate
CID 55819309
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
N-(4-bromo-3-methylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 2438529
2-[benzyl(methyl)amino]-N-(3-bromo-4-methylphenyl)acetamide
CID 8900913
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
N-(4-bromo-3-methylphenyl)-2-[2-hydroxyethyl(2-methoxyethyl)amino]acetamide
CID 111436417
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274703
methyl 2-[benzyl-[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetate
CID 47050174
2-[2-aminoethyl(methyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 55103559
2-[benzyl(2-hydroxyethyl)amino]-N-(3-methylphenyl)acetamide
CID 78822615

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate (CID 55820086) is methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate is COC(=O)CN(CC(=O)Nc1ccc(Br)c(C)c1)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate?
The InChIKey is VHNSILKIZWITTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-14-10-16(8-9-17(14)20)21-18(23)12-22(13-19(24)25-2)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate?
methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate has a molecular weight of 405.29 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]acetate is sourced from PubChem (CID 55820086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).