ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate

C13H16N2O3 — CID 91664091

IUPACethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CNC(C#N)c1ccc(OC)cc1
InChIInChI=1S/C13H16N2O3/c1-3-18-13(16)9-15-12(8-14)10-4-6-11(17-2)7-5-10/h4-7,12,15H,3,9H2,1-2H3
InChIKeySHXUVODMTDTHJU-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.41
Rot. Bonds6

About ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate

ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate (PubChem CID 91664091) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
PubChem CID91664091
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
SMILESCCOC(=O)CNC(C#N)c1ccc(OC)cc1
InChIInChI=1S/C13H16N2O3/c1-3-18-13(16)9-15-12(8-14)10-4-6-11(17-2)7-5-10/h4-7,12,15H,3,9H2,1-2H3
InChIKeySHXUVODMTDTHJU-UHFFFAOYSA-N
XLogP1.41
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
CID 112500750
ethyl 2-[1-(4-methoxyphenyl)propylamino]acetate
CID 60680894
ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
CID 112500735
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
CID 112500761
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
ethyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65233826
2-[2-(dimethylamino)ethylamino]-2-(4-methoxyphenyl)acetonitrile
CID 54889344
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
ethyl 2-[[(2-chloro-6-fluorophenyl)-cyanomethyl]amino]acetate
CID 112500791
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
methyl 4-[cyano(ethylamino)methyl]benzoate
CID 43345098

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate (CID 91664091) is ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate is CCOC(=O)CNC(C#N)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate?
The InChIKey is SHXUVODMTDTHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-18-13(16)9-15-12(8-14)10-4-6-11(17-2)7-5-10/h4-7,12,15H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate?
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate has a molecular weight of 248.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 91664091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).