[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

C20H23NO4 — CID 42901491

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OC(C)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C20H23NO4/c1-13-9-14(2)11-17(10-13)24-12-19(22)25-16(4)20(23)21-18-8-6-5-7-15(18)3/h5-11,16H,12H2,1-4H3,(H,21,23)
InChIKeySDEHWMAGCPNINV-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.56
Rot. Bonds6

About [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 42901491) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID42901491
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCc1cc(C)cc(OCC(=O)OC(C)C(=O)Nc2ccccc2C)c1
InChIInChI=1S/C20H23NO4/c1-13-9-14(2)11-17(10-13)24-12-19(22)25-16(4)20(23)21-18-8-6-5-7-15(18)3/h5-11,16H,12H2,1-4H3,(H,21,23)
InChIKeySDEHWMAGCPNINV-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 26476030
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8940482
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 55418976
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709793
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853776
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 16532959
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46620180
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42968778
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846020

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate (CID 42901491) is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is Cc1cc(C)cc(OCC(=O)OC(C)C(=O)Nc2ccccc2C)c1.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is SDEHWMAGCPNINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-9-14(2)11-17(10-13)24-12-19(22)25-16(4)20(23)21-18-8-6-5-7-15(18)3/h5-11,16H,12H2,1-4H3,(H,21,23).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 341.41 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 42901491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).