[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

C20H22BrNO4 — CID 7754721

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)Oc1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO4/c1-4-15-7-5-6-13(2)19(15)22-18(23)12-25-20(24)14(3)26-17-10-8-16(21)9-11-17/h5-11,14H,4,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyWHQWCRLPGVVSRD-AWEZNQCLSA-N
MW420.30 g/mol
LogP4.27
Rot. Bonds7

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (PubChem CID 7754721) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
PubChem CID7754721
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)Oc1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO4/c1-4-15-7-5-6-13(2)19(15)22-18(23)12-25-20(24)14(3)26-17-10-8-16(21)9-11-17/h5-11,14H,4,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyWHQWCRLPGVVSRD-AWEZNQCLSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate 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-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983681
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 7709692
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7754745
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 8753112
ethyl 2-[4-[(2,6-diethylphenyl)carbamoyl]phenoxy]propanoate
CID 3543069
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754844
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2389381
2-(3-aminophenoxy)-N-(2-ethyl-6-methylphenyl)propanamide
CID 82027609
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983325

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (CID 7754721) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is CCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)Oc1ccc(Br)cc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The InChIKey is WHQWCRLPGVVSRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-4-15-7-5-6-13(2)19(15)22-18(23)12-25-20(24)14(3)26-17-10-8-16(21)9-11-17/h5-11,14H,4,12H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate has a molecular weight of 420.30 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 7754721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).