[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate

C19H21NO4 — CID 7833735

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)[C@H](C)Oc2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-13-9-10-14(2)17(11-13)20-18(21)12-23-19(22)15(3)24-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyCXCNQDXYVROMHX-HNNXBMFYSA-N
MW327.38 g/mol
LogP3.25
Rot. Bonds6

About [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate

[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate (PubChem CID 7833735) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
PubChem CID7833735
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)[C@H](C)Oc2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-13-9-10-14(2)17(11-13)20-18(21)12-23-19(22)15(3)24-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyCXCNQDXYVROMHX-HNNXBMFYSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7773023
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-phenoxypropanoate
CID 2385789
[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8985000
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-phenoxypropanoate
CID 55366679
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8791367
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833478
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8791422
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
[2-oxo-2-(phenylcarbamoylamino)ethyl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737814
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7949403
[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833703

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate (CID 7833735) is [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate is Cc1ccc(C)c(NC(=O)COC(=O)[C@H](C)Oc2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate?
The InChIKey is CXCNQDXYVROMHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-9-10-14(2)17(11-13)20-18(21)12-23-19(22)15(3)24-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate has a molecular weight of 327.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate is sourced from PubChem (CID 7833735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).