ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate

C14H17N3O3 — CID 62011415

IUPACethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C14H17N3O3/c1-3-20-14(19)10-17(2)9-13(18)16-12-7-5-4-6-11(12)8-15/h4-7H,3,9-10H2,1-2H3,(H,16,18)
InChIKeyVWRKENIKRUJJBJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.99
Rot. Bonds6

About ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate

ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate (PubChem CID 62011415) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
PubChem CID62011415
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC(=O)Nc1ccccc1C#N
InChIInChI=1S/C14H17N3O3/c1-3-20-14(19)10-17(2)9-13(18)16-12-7-5-4-6-11(12)8-15/h4-7H,3,9-10H2,1-2H3,(H,16,18)
InChIKeyVWRKENIKRUJJBJ-UHFFFAOYSA-N
XLogP0.99
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
N-(2-cyanophenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666891
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648575
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
2-[(4-bromophenyl)methyl-methylamino]-N-(2-cyanophenyl)acetamide
CID 2657318
N-(2-cyanophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965374
N-(2-cyanophenyl)-2-[ethyl(propan-2-yl)amino]acetamide
CID 43265776
ethyl 3-[methyl-[2-(2-methylanilino)-2-oxoethyl]amino]propanoate
CID 62012599
N-(2-cyanophenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 63207235
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N-(2-cyanophenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2657488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate (CID 62011415) is ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate is CCOC(=O)CN(C)CC(=O)Nc1ccccc1C#N.
What is the InChIKey of ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate?
The InChIKey is VWRKENIKRUJJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-20-14(19)10-17(2)9-13(18)16-12-7-5-4-6-11(12)8-15/h4-7H,3,9-10H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate?
ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate has a molecular weight of 275.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 62011415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).