[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate

C20H20N2O4 — CID 42901566

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OC(C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C20H20N2O4/c1-14-6-8-18(9-7-14)25-11-10-19(23)26-15(2)20(24)22-17-5-3-4-16(12-17)13-21/h3-9,12,15H,10-11H2,1-2H3,(H,22,24)
InChIKeyMVDIIGJODMQKBJ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.21
Rot. Bonds7

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate (PubChem CID 42901566) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
PubChem CID42901566
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OC(C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C20H20N2O4/c1-14-6-8-18(9-7-14)25-11-10-19(23)26-15(2)20(24)22-17-5-3-4-16(12-17)13-21/h3-9,12,15H,10-11H2,1-2H3,(H,22,24)
InChIKeyMVDIIGJODMQKBJ-UHFFFAOYSA-N
XLogP3.21
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methylphenoxy)propanoate
CID 2445599
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2095980
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147708
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 16533688
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363151
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate (CID 42901566) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OC(C)C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate?
The InChIKey is MVDIIGJODMQKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-6-8-18(9-7-14)25-11-10-19(23)26-15(2)20(24)22-17-5-3-4-16(12-17)13-21/h3-9,12,15H,10-11H2,1-2H3,(H,22,24).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate has a molecular weight of 352.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 42901566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).