methyl 2-(3-cyano-N-propylanilino)acetate

C13H16N2O2 — CID 102815922

IUPACmethyl 2-(3-cyano-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O2/c1-3-7-15(10-13(16)17-2)12-6-4-5-11(8-12)9-14/h4-6,8H,3,7,10H2,1-2H3
InChIKeyFMWGIYJSJMNVKN-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-(3-cyano-N-propylanilino)acetate

methyl 2-(3-cyano-N-propylanilino)acetate (PubChem CID 102815922) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-(3-cyano-N-propylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-N-propylanilino)acetate
PubChem CID102815922
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 2-(3-cyano-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O2/c1-3-7-15(10-13(16)17-2)12-6-4-5-11(8-12)9-14/h4-6,8H,3,7,10H2,1-2H3
InChIKeyFMWGIYJSJMNVKN-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(3-cyano-N-propylanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 2-(2-bromo-4-cyano-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 82796975
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
methyl 6-[3-cyano-N-(4-fluorobutanoyl)anilino]hexanoate
CID 154683497
methyl 2-[(4-cyanobenzoyl)-propylamino]acetate
CID 60766494
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
methyl 2-[(4-cyanopyrimidin-2-yl)-propylamino]acetate
CID 107544126
methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate
CID 54941803
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
methyl 6-(3-cyano-N-(4-fluoro-2-methylidenebutanoyl)anilino)hexanoate
CID 166976957
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
ethyl 2-[(3-cyanophenyl)carbamoyl-propylamino]acetate
CID 61008516

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-N-propylanilino)acetate?
The IUPAC name of methyl 2-(3-cyano-N-propylanilino)acetate (CID 102815922) is methyl 2-(3-cyano-N-propylanilino)acetate.
What is the SMILES notation for methyl 2-(3-cyano-N-propylanilino)acetate?
The canonical SMILES for methyl 2-(3-cyano-N-propylanilino)acetate is CCCN(CC(=O)OC)c1cccc(C#N)c1.
What is the InChIKey of methyl 2-(3-cyano-N-propylanilino)acetate?
The InChIKey is FMWGIYJSJMNVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-7-15(10-13(16)17-2)12-6-4-5-11(8-12)9-14/h4-6,8H,3,7,10H2,1-2H3.
What are the key properties of methyl 2-(3-cyano-N-propylanilino)acetate?
methyl 2-(3-cyano-N-propylanilino)acetate has a molecular weight of 232.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-N-propylanilino)acetate is sourced from PubChem (CID 102815922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).