[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate

C19H20BrNO4 — CID 7233343

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C19H20BrNO4/c1-3-17(25-14-7-5-4-6-8-14)19(23)24-12-18(22)21-16-10-9-13(2)11-15(16)20/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyBNUOHGYLMBQBRB-KRWDZBQOSA-N
MW406.28 g/mol
LogP4.10
Rot. Bonds7

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate (PubChem CID 7233343) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
PubChem CID7233343
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
SMILESCC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C19H20BrNO4/c1-3-17(25-14-7-5-4-6-8-14)19(23)24-12-18(22)21-16-10-9-13(2)11-15(16)20/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeyBNUOHGYLMBQBRB-KRWDZBQOSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555743
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241
[2-(2-carbamoylanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233387
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229792
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7555744
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233320
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555565
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7229794
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233372
(2R)-N-[4-methyl-2-[[(2R)-2-phenoxybutanoyl]amino]phenyl]-2-phenoxybutanamide
CID 1293024
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233309
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2R)-2-phenoxybutanoate
CID 7229828

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate (CID 7233343) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate is CC[C@H](Oc1ccccc1)C(=O)OCC(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate?
The InChIKey is BNUOHGYLMBQBRB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-3-17(25-14-7-5-4-6-8-14)19(23)24-12-18(22)21-16-10-9-13(2)11-15(16)20/h4-11,17H,3,12H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate has a molecular weight of 406.28 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate is sourced from PubChem (CID 7233343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).