ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate

C14H15N3O2 — CID 107789170

IUPACethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H15N3O2/c1-3-19-14(18)10(2)9-17-13-5-4-11(7-15)12(6-13)8-16/h4-6,10,17H,3,9H2,1-2H3
InChIKeyPCUJBDRKPQVOLY-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.04
Rot. Bonds5

About ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate

ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate (PubChem CID 107789170) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
PubChem CID107789170
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H15N3O2/c1-3-19-14(18)10(2)9-17-13-5-4-11(7-15)12(6-13)8-16/h4-6,10,17H,3,9H2,1-2H3
InChIKeyPCUJBDRKPQVOLY-UHFFFAOYSA-N
XLogP2.04
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
methyl 2-acetamido-3-(3,4-dicyanoanilino)propanoate
CID 107791353
2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
CID 107789426
4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
CID 107789366
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate
CID 10784472
ethyl 3-(2-cyano-6-methoxyanilino)-2-methylpropanoate
CID 107467674
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
N-(3,4-dicyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 107790450
1-[2-(3,4-dicyanoanilino)acetyl]oxyethyl 2-aminoacetate
CID 141047915
2-(3,4-dicyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 107789246
3-(3,4-dicyanoanilino)propanamide
CID 107789225

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate?
The IUPAC name of ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate (CID 107789170) is ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate is CCOC(=O)C(C)CNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate?
The InChIKey is PCUJBDRKPQVOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-19-14(18)10(2)9-17-13-5-4-11(7-15)12(6-13)8-16/h4-6,10,17H,3,9H2,1-2H3.
What are the key properties of ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate?
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate has a molecular weight of 257.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate is sourced from PubChem (CID 107789170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).