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

C19H18N2O4 — CID 8923798

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C19H18N2O4/c1-13-3-8-17(9-14(13)2)24-12-19(23)25-11-18(22)21-16-6-4-15(10-20)5-7-16/h3-9H,11-12H2,1-2H3,(H,21,22)
InChIKeyPNVKUOKWWVRBLK-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.74
Rot. Bonds6

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

[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 8923798) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID8923798
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C19H18N2O4/c1-13-3-8-17(9-14(13)2)24-12-19(23)25-11-18(22)21-16-6-4-15(10-20)5-7-16/h3-9H,11-12H2,1-2H3,(H,21,22)
InChIKeyPNVKUOKWWVRBLK-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-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592546
2-(4-cyanophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 8744068
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8922452
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140419
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595829
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915640
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-cyanophenoxy)acetate
CID 7843207
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 2407523
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982132
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 4803885

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (CID 8923798) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1C.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is PNVKUOKWWVRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-3-8-17(9-14(13)2)24-12-19(23)25-11-18(22)21-16-6-4-15(10-20)5-7-16/h3-9H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-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-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 8923798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).