ethyl 2-[benzyl(cyanomethyl)amino]acetate

C13H16N2O2 — CID 78977806

IUPACethyl 2-[benzyl(cyanomethyl)amino]acetate
SMILESCCOC(=O)CN(CC#N)Cc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)11-15(9-8-14)10-12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3
InChIKeyRGHCEKOYLMEMMZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.58
Rot. Bonds6

About ethyl 2-[benzyl(cyanomethyl)amino]acetate

ethyl 2-[benzyl(cyanomethyl)amino]acetate (PubChem CID 78977806) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-[benzyl(cyanomethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl(cyanomethyl)amino]acetate
PubChem CID78977806
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl 2-[benzyl(cyanomethyl)amino]acetate
SMILESCCOC(=O)CN(CC#N)Cc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-2-17-13(16)11-15(9-8-14)10-12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3
InChIKeyRGHCEKOYLMEMMZ-UHFFFAOYSA-N
XLogP1.58
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
ethyl 2-[benzyl-[2-[ethyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 78978637
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 78979113
[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
CID 160930446
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
ethyl 2-[benzyl(furan-3-ylmethyl)amino]acetate
CID 5151384
ethyl 2-[benzyl(pyrrolidin-1-ylmethyl)amino]acetate
CID 174861955
4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
CID 175214762
ethyl 2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]acetate
CID 3821334
ethyl 2-[benzyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]acetate
CID 78962416
(3S)-5-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-methylpentanoic acid
CID 174596375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(cyanomethyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl(cyanomethyl)amino]acetate (CID 78977806) is ethyl 2-[benzyl(cyanomethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl(cyanomethyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl(cyanomethyl)amino]acetate is CCOC(=O)CN(CC#N)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl(cyanomethyl)amino]acetate?
The InChIKey is RGHCEKOYLMEMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-17-13(16)11-15(9-8-14)10-12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3.
What are the key properties of ethyl 2-[benzyl(cyanomethyl)amino]acetate?
ethyl 2-[benzyl(cyanomethyl)amino]acetate has a molecular weight of 232.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(cyanomethyl)amino]acetate is sourced from PubChem (CID 78977806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).