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

C21H22N2O4 — CID 7983681

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O4/c1-4-17-7-5-6-14(2)20(17)23-19(24)13-26-21(25)15(3)27-18-10-8-16(12-22)9-11-18/h5-11,15H,4,13H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyWVSCRABGRHGWGY-HNNXBMFYSA-N
MW366.42 g/mol
LogP3.38
Rot. Bonds7

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

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983681) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7983681
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O4/c1-4-17-7-5-6-14(2)20(17)23-19(24)13-26-21(25)15(3)27-18-10-8-16(12-22)9-11-18/h5-11,15H,4,13H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyWVSCRABGRHGWGY-HNNXBMFYSA-N
XLogP3.38
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7754721
[2-(4-ethylanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984171
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984105
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984052
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
2-(4-cyanophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 51144723
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312899
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510532
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978126

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7983681) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is CCc1cccc(C)c1NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is WVSCRABGRHGWGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-17-7-5-6-14(2)20(17)23-19(24)13-26-21(25)15(3)27-18-10-8-16(12-22)9-11-18/h5-11,15H,4,13H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 366.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).