ethyl 2-[benzyl(2-cyanoethyl)amino]acetate

C14H18N2O2 — CID 11334085

IUPACethyl 2-[benzyl(2-cyanoethyl)amino]acetate
SMILESCCOC(=O)CN(CCC#N)Cc1ccccc1
InChIInChI=1S/C14H18N2O2/c1-2-18-14(17)12-16(10-6-9-15)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,10-12H2,1H3
InChIKeySEJYFISUUHLFAB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.97
Rot. Bonds7

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

ethyl 2-[benzyl(2-cyanoethyl)amino]acetate (PubChem CID 11334085) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 2-[benzyl(2-cyanoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl(2-cyanoethyl)amino]acetate
PubChem CID11334085
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nameethyl 2-[benzyl(2-cyanoethyl)amino]acetate
SMILESCCOC(=O)CN(CCC#N)Cc1ccccc1
InChIInChI=1S/C14H18N2O2/c1-2-18-14(17)12-16(10-6-9-15)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,10-12H2,1H3
InChIKeySEJYFISUUHLFAB-UHFFFAOYSA-N
XLogP1.97
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(2-cyanoethyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl(2-cyanoethyl)amino]acetate (CID 11334085) is ethyl 2-[benzyl(2-cyanoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl(2-cyanoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl(2-cyanoethyl)amino]acetate is CCOC(=O)CN(CCC#N)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl(2-cyanoethyl)amino]acetate?
The InChIKey is SEJYFISUUHLFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-18-14(17)12-16(10-6-9-15)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,10-12H2,1H3.
What are the key properties of ethyl 2-[benzyl(2-cyanoethyl)amino]acetate?
ethyl 2-[benzyl(2-cyanoethyl)amino]acetate has a molecular weight of 246.31 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(2-cyanoethyl)amino]acetate is sourced from PubChem (CID 11334085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).