methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate

C14H17N3O3 — CID 107799403

IUPACmethyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate
SMILESCOC(=O)C(CNc1cccc(C)c1C#N)NC(C)=O
InChIInChI=1S/C14H17N3O3/c1-9-5-4-6-12(11(9)7-15)16-8-13(14(19)20-3)17-10(2)18/h4-6,13,16H,8H2,1-3H3,(H,17,18)
InChIKeyOEEOUTZJDPHKLB-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.96
Rot. Bonds5

About methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate

methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate (PubChem CID 107799403) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate
PubChem CID107799403
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate
SMILESCOC(=O)C(CNc1cccc(C)c1C#N)NC(C)=O
InChIInChI=1S/C14H17N3O3/c1-9-5-4-6-12(11(9)7-15)16-8-13(14(19)20-3)17-10(2)18/h4-6,13,16H,8H2,1-3H3,(H,17,18)
InChIKeyOEEOUTZJDPHKLB-UHFFFAOYSA-N
XLogP0.96
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-cyano-3-methylanilino)acetate
CID 107799414
methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
CID 107808913
methyl 2-acetamido-3-(2-propylanilino)propanoate
CID 103246193
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
methyl 3-(2,3-dimethylanilino)-2-methylpropanoate
CID 43538570
methyl 2-acetamido-3-(2,6-dimethylphenoxy)propanoate
CID 65441985
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl (2S)-2-acetamido-3-(2-ethyl-6-methylphenyl)propanoate
CID 11507224
3-(2-cyano-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 107799451
methyl 3-(2,6-dimethylanilino)-2-methylpropanoate
CID 82316678
2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile
CID 107804357

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate (CID 107799403) is methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate is COC(=O)C(CNc1cccc(C)c1C#N)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate?
The InChIKey is OEEOUTZJDPHKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-5-4-6-12(11(9)7-15)16-8-13(14(19)20-3)17-10(2)18/h4-6,13,16H,8H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate?
methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate has a molecular weight of 275.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate is sourced from PubChem (CID 107799403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).