[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate

C19H18N2O4 — CID 7982132

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H18N2O4/c1-13-4-3-5-17(14(13)2)24-12-19(23)25-11-18(22)21-16-8-6-15(10-20)7-9-16/h3-9H,11-12H2,1-2H3,(H,21,22)
InChIKeyZVPPAJJZZLOAKT-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.74
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 7982132) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID7982132
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H18N2O4/c1-13-4-3-5-17(14(13)2)24-12-19(23)25-11-18(22)21-16-8-6-15(10-20)7-9-16/h3-9H,11-12H2,1-2H3,(H,21,22)
InChIKeyZVPPAJJZZLOAKT-UHFFFAOYSA-N
XLogP2.74
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982131
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572483
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982072
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982127
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593350
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525802
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982096
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915640
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate (CID 7982132) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)c1C.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is ZVPPAJJZZLOAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-4-3-5-17(14(13)2)24-12-19(23)25-11-18(22)21-16-8-6-15(10-20)7-9-16/h3-9H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 338.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 7982132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).