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

C19H18N2O5 — CID 7968961

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C19H18N2O5/c1-24-16-8-5-14(9-17(16)25-2)10-19(23)26-12-18(22)21-15-6-3-13(11-20)4-7-15/h3-9H,10,12H2,1-2H3,(H,21,22)
InChIKeyVBLXYOSKHKYWKH-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.30
Rot. Bonds7

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

[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7968961) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7968961
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C19H18N2O5/c1-24-16-8-5-14(9-17(16)25-2)10-19(23)26-12-18(22)21-15-6-3-13(11-20)4-7-15/h3-9H,10,12H2,1-2H3,(H,21,22)
InChIKeyVBLXYOSKHKYWKH-UHFFFAOYSA-N
XLogP2.30
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766635
[2-(4-cyanoanilino)-2-oxoethyl] 2-(2-methoxy-4-prop-2-enylphenoxy)acetate
CID 7804200
[2-(4-cyanoanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828754
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 4803020
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 55314759
[2-(4-cyanoanilino)-2-oxoethyl] propanoate
CID 7851425
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 3282843
2-(4-cyano-2-methoxyphenoxy)-N-(4-ethylphenyl)acetamide
CID 2492527
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 7968961) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is VBLXYOSKHKYWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-24-16-8-5-14(9-17(16)25-2)10-19(23)26-12-18(22)21-15-6-3-13(11-20)4-7-15/h3-9H,10,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 354.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7968961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).