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

C18H19BrN2O3 — CID 109010868

IUPACethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C18H19BrN2O3/c1-3-24-18(23)14-6-4-5-7-16(14)20-11-17(22)21-13-8-9-15(19)12(2)10-13/h4-10,20H,3,11H2,1-2H3,(H,21,22)
InChIKeyFTQCCLIQTFVDNQ-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.98
Rot. Bonds6

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

ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 109010868) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate
PubChem CID109010868
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Nameethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C18H19BrN2O3/c1-3-24-18(23)14-6-4-5-7-16(14)20-11-17(22)21-13-8-9-15(19)12(2)10-13/h4-10,20H,3,11H2,1-2H3,(H,21,22)
InChIKeyFTQCCLIQTFVDNQ-UHFFFAOYSA-N
XLogP3.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-(4-acetylanilino)-2-oxoethyl]amino]benzoate
CID 109009916
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3287934
ethyl 2-[[2-oxo-2-(4-phenoxyanilino)ethyl]amino]benzoate
CID 109010741
N-(4-bromo-3-methylphenyl)-2-(2-methylsulfanylanilino)acetamide
CID 35824178
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
2-(3-acetamido-2-methylanilino)-N-(4-bromo-3-methylphenyl)acetamide
CID 35418701
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
ethyl 2-[[2-(4-chloro-2-methylanilino)acetyl]amino]benzoate
CID 26507234
methyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512532
ethyl 2-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009177
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
CID 2696978
ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
CID 109035585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate (CID 109010868) is ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccccc1NCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is FTQCCLIQTFVDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-3-24-18(23)14-6-4-5-7-16(14)20-11-17(22)21-13-8-9-15(19)12(2)10-13/h4-10,20H,3,11H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate?
ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 391.27 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109010868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).