ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate

C13H20N4O3 — CID 62011813

IUPACethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C13H20N4O3/c1-3-20-13(19)11-16(2)10-12(18)17(8-4-6-14)9-5-7-15/h3-5,8-11H2,1-2H3
InChIKeyXMAFXSIKLSIITO-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.14
Rot. Bonds9

About ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate

ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate (PubChem CID 62011813) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate
PubChem CID62011813
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nameethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C13H20N4O3/c1-3-20-13(19)11-16(2)10-12(18)17(8-4-6-14)9-5-7-15/h3-5,8-11H2,1-2H3
InChIKeyXMAFXSIKLSIITO-UHFFFAOYSA-N
XLogP0.14
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate (CID 62011813) is ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate is CCOC(=O)CN(C)CC(=O)N(CCC#N)CCC#N.
What is the InChIKey of ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate?
The InChIKey is XMAFXSIKLSIITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-20-13(19)11-16(2)10-12(18)17(8-4-6-14)9-5-7-15/h3-5,8-11H2,1-2H3.
What are the key properties of ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate?
ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate has a molecular weight of 280.33 g/mol, XLogP of 0.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 62011813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).