[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate

C20H20N2O4 — CID 7814705

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C20H20N2O4/c1-13-4-9-18(14(2)10-13)25-12-19(23)26-15(3)20(24)22-17-7-5-16(11-21)6-8-17/h4-10,15H,12H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyCRNBGGRREIASGG-HNNXBMFYSA-N
MW352.39 g/mol
LogP3.12
Rot. Bonds6

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate (PubChem CID 7814705) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
PubChem CID7814705
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C20H20N2O4/c1-13-4-9-18(14(2)10-13)25-12-19(23)26-15(3)20(24)22-17-7-5-16(11-21)6-8-17/h4-10,15H,12H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyCRNBGGRREIASGG-HNNXBMFYSA-N
XLogP3.12
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814707
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779350
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885278
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885540
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814595
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885457
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814561
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773310
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885650

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate (CID 7814705) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is CRNBGGRREIASGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-4-9-18(14(2)10-13)25-12-19(23)26-15(3)20(24)22-17-7-5-16(11-21)6-8-17/h4-10,15H,12H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate has a molecular weight of 352.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 7814705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).