ethyl 2-(4-cyano-N,3-dimethylanilino)acetate

C13H16N2O2 — CID 81275854

IUPACethyl 2-(4-cyano-N,3-dimethylanilino)acetate
SMILESCCOC(=O)CN(C)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H16N2O2/c1-4-17-13(16)9-15(3)12-6-5-11(8-14)10(2)7-12/h5-7H,4,9H2,1-3H3
InChIKeyPHCQMWMFHZIJRS-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.87
Rot. Bonds4

About ethyl 2-(4-cyano-N,3-dimethylanilino)acetate

ethyl 2-(4-cyano-N,3-dimethylanilino)acetate (PubChem CID 81275854) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-(4-cyano-N,3-dimethylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-N,3-dimethylanilino)acetate
PubChem CID81275854
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-(4-cyano-N,3-dimethylanilino)acetate
SMILESCCOC(=O)CN(C)c1ccc(C#N)c(C)c1
InChIInChI=1S/C13H16N2O2/c1-4-17-13(16)9-15(3)12-6-5-11(8-14)10(2)7-12/h5-7H,4,9H2,1-3H3
InChIKeyPHCQMWMFHZIJRS-UHFFFAOYSA-N
XLogP1.87
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyano-N,3-dimethylanilino)-N,N-dimethylacetamide
CID 81282642
ethyl 2-[4-cyano-N-(2-methoxyethyl)-3-methylanilino]acetate
CID 81281990
ethyl 2-[(2-cyano-4-pyridinyl)-methylamino]acetate
CID 55210694
ethyl 2-(5-bromo-2-cyano-N-methylanilino)acetate
CID 114901626
ethyl 2-(4-bromo-N-methylanilino)acetate
CID 102265686
4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile
CID 114949288
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115257264
2-(4-cyano-N,3-dimethylanilino)butanoic acid
CID 81273602
ethyl 2-(4-hydroxysulfanyl-N-methylanilino)acetate
CID 143002965
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
ethyl 2-[4-cyano-3-fluoro-N-(2-methoxyethyl)anilino]acetate
CID 115367316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-N,3-dimethylanilino)acetate?
The IUPAC name of ethyl 2-(4-cyano-N,3-dimethylanilino)acetate (CID 81275854) is ethyl 2-(4-cyano-N,3-dimethylanilino)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-N,3-dimethylanilino)acetate?
The canonical SMILES for ethyl 2-(4-cyano-N,3-dimethylanilino)acetate is CCOC(=O)CN(C)c1ccc(C#N)c(C)c1.
What is the InChIKey of ethyl 2-(4-cyano-N,3-dimethylanilino)acetate?
The InChIKey is PHCQMWMFHZIJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-17-13(16)9-15(3)12-6-5-11(8-14)10(2)7-12/h5-7H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(4-cyano-N,3-dimethylanilino)acetate?
ethyl 2-(4-cyano-N,3-dimethylanilino)acetate has a molecular weight of 232.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-N,3-dimethylanilino)acetate is sourced from PubChem (CID 81275854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).