methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate

C12H15N3O3 — CID 114242386

IUPACmethyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
SMILESCOC(=O)C(CN)Nc1c(C#N)cccc1OC
InChIInChI=1S/C12H15N3O3/c1-17-10-5-3-4-8(6-13)11(10)15-9(7-14)12(16)18-2/h3-5,9,15H,7,14H2,1-2H3
InChIKeyAMKQKIHKXKZKRT-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.48
Rot. Bonds5

About methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate

methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate (PubChem CID 114242386) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
PubChem CID114242386
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
SMILESCOC(=O)C(CN)Nc1c(C#N)cccc1OC
InChIInChI=1S/C12H15N3O3/c1-17-10-5-3-4-8(6-13)11(10)15-9(7-14)12(16)18-2/h3-5,9,15H,7,14H2,1-2H3
InChIKeyAMKQKIHKXKZKRT-UHFFFAOYSA-N
XLogP0.48
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate 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

3-amino-N-(2-cyano-6-methoxyphenyl)-2-methoxypropanamide
CID 106114168
2-(2-cyano-6-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 107467514
ethyl 3-(2-cyano-6-methoxyanilino)-2-methylpropanoate
CID 107467674
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
3-(aminomethyl)-N-(2-cyano-6-methoxyphenyl)-5-methylhexanamide
CID 107467787
1-cyano-N-(2-cyano-6-methoxyphenyl)ethanesulfonamide
CID 107468261
2-(2-aminoethoxy)-N-(2-cyano-6-methoxyphenyl)acetamide
CID 107467856
(2S)-2-amino-N-(2-cyano-6-methoxyphenyl)-3-methylpentanamide
CID 107467870
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574
1-(aminomethyl)-N-(2-cyano-6-methoxyphenyl)cyclohexane-1-carboxamide
CID 107467865
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate?
The IUPAC name of methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate (CID 114242386) is methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate.
What is the SMILES notation for methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate?
The canonical SMILES for methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate is COC(=O)C(CN)Nc1c(C#N)cccc1OC.
What is the InChIKey of methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate?
The InChIKey is AMKQKIHKXKZKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-17-10-5-3-4-8(6-13)11(10)15-9(7-14)12(16)18-2/h3-5,9,15H,7,14H2,1-2H3.
What are the key properties of methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate?
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate has a molecular weight of 249.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate is sourced from PubChem (CID 114242386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).