[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate

C19H18N2O3 — CID 4649924

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-2-17(15-6-4-3-5-7-15)19(23)24-13-18(22)21-16-10-8-14(12-20)9-11-16/h3-11,17H,2,13H2,1H3,(H,21,22)
InChIKeyCVEIKYVEPCJIAA-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.23
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate

[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate (PubChem CID 4649924) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
PubChem CID4649924
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-2-17(15-6-4-3-5-7-15)19(23)24-13-18(22)21-16-10-8-14(12-20)9-11-16/h3-11,17H,2,13H2,1H3,(H,21,22)
InChIKeyCVEIKYVEPCJIAA-UHFFFAOYSA-N
XLogP3.23
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
N-(4-cyanophenyl)-2-phenylbutanamide
CID 4632444
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811085
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 9229993
[2-(4-acetamidoanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773183

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate (CID 4649924) is [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)Nc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is CVEIKYVEPCJIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-17(15-6-4-3-5-7-15)19(23)24-13-18(22)21-16-10-8-14(12-20)9-11-16/h3-11,17H,2,13H2,1H3,(H,21,22).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 322.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 4649924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).