ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate

C14H18N2O2 — CID 62980813

IUPACethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-4-18-14(17)11(2)10-16(3)13-7-5-12(9-15)6-8-13/h5-8,11H,4,10H2,1-3H3
InChIKeyUSGWALIQESBVJP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.19
Rot. Bonds5

About ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate

ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate (PubChem CID 62980813) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
PubChem CID62980813
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
SMILESCCOC(=O)C(C)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-4-18-14(17)11(2)10-16(3)13-7-5-12(9-15)6-8-13/h5-8,11H,4,10H2,1-3H3
InChIKeyUSGWALIQESBVJP-UHFFFAOYSA-N
XLogP2.19
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
2-amino-3-(4-cyano-N-methylanilino)propanoic acid
CID 65475959
ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate
CID 80549808
ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
CID 129369530
N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745
propan-2-yl 2-(4-cyano-N-methylanilino)acetate
CID 62971958
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790
N-(4-cyanophenyl)-N-methyldecanamide
CID 65449344
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate?
The IUPAC name of ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate (CID 62980813) is ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate is CCOC(=O)C(C)CN(C)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate?
The InChIKey is USGWALIQESBVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-18-14(17)11(2)10-16(3)13-7-5-12(9-15)6-8-13/h5-8,11H,4,10H2,1-3H3.
What are the key properties of ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate?
ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate has a molecular weight of 246.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate is sourced from PubChem (CID 62980813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).