[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate

C19H20BrNO5 — CID 2388095

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCOc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C19H20BrNO5/c1-13-11-14(7-8-15(13)20)21-18(22)12-26-19(23)9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyXSLMBWNSYKNZOQ-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.72
Rot. Bonds8

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate (PubChem CID 2388095) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
PubChem CID2388095
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCOc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C19H20BrNO5/c1-13-11-14(7-8-15(13)20)21-18(22)12-26-19(23)9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyXSLMBWNSYKNZOQ-UHFFFAOYSA-N
XLogP3.72
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841895
1-(4-bromo-3-methylphenyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971484
4-(2-aminophenoxy)-N-(4-bromo-3-methylphenyl)butanamide
CID 84551757
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 17260200
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2334921
(2-anilino-2-oxoethyl) 3-(2-methylphenoxy)propanoate
CID 9115075
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261560
[2-(4-fluoroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856676
2-(2-aminophenoxy)-N-(4-bromo-3-methoxyphenyl)acetamide
CID 82858985
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 31837897
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 4831106

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate (CID 2388095) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate is COc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
The InChIKey is XSLMBWNSYKNZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-13-11-14(7-8-15(13)20)21-18(22)12-26-19(23)9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate has a molecular weight of 422.28 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate is sourced from PubChem (CID 2388095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).