methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate

C14H14N4O3 — CID 107791353

IUPACmethyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(C#N)c(C#N)c1)NC(C)=O
InChIInChI=1S/C14H14N4O3/c1-9(19)18-13(14(20)21-2)8-17-12-4-3-10(6-15)11(5-12)7-16/h3-5,13,17H,8H2,1-2H3,(H,18,19)
InChIKeyXKOZCCWDWXJAHP-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.52
Rot. Bonds5

About methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate

methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate (PubChem CID 107791353) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
PubChem CID107791353
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(C#N)c(C#N)c1)NC(C)=O
InChIInChI=1S/C14H14N4O3/c1-9(19)18-13(14(20)21-2)8-17-12-4-3-10(6-15)11(5-12)7-16/h3-5,13,17H,8H2,1-2H3,(H,18,19)
InChIKeyXKOZCCWDWXJAHP-UHFFFAOYSA-N
XLogP0.52
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
CID 107789426
methyl 2-acetamido-3-(3,4-dimethoxyanilino)propanoate
CID 103232986
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
CID 103236649
4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
CID 107789366
methyl 2-acetamido-3-(3-methylsulfanylanilino)propanoate
CID 103231474
methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
CID 107808913
N-(3,4-dicyanophenyl)acetamide
CID 12938829
methyl 2-acetamido-3-(4-butylanilino)propanoate
CID 103237589
methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate
CID 107799403
2-(3,4-dicyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 107789246

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate (CID 107791353) is methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate is COC(=O)C(CNc1ccc(C#N)c(C#N)c1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate?
The InChIKey is XKOZCCWDWXJAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-9(19)18-13(14(20)21-2)8-17-12-4-3-10(6-15)11(5-12)7-16/h3-5,13,17H,8H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate?
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate has a molecular weight of 286.29 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate is sourced from PubChem (CID 107791353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).