ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate

C15H19N3O3 — CID 60648575

IUPACethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H19N3O3/c1-2-21-15(20)8-5-9-17-11-14(19)18-13-7-4-3-6-12(13)10-16/h3-4,6-7,17H,2,5,8-9,11H2,1H3,(H,18,19)
InChIKeyIJEJNFLQFIKODA-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.43
Rot. Bonds8

About ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate

ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate (PubChem CID 60648575) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
PubChem CID60648575
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H19N3O3/c1-2-21-15(20)8-5-9-17-11-14(19)18-13-7-4-3-6-12(13)10-16/h3-4,6-7,17H,2,5,8-9,11H2,1H3,(H,18,19)
InChIKeyIJEJNFLQFIKODA-UHFFFAOYSA-N
XLogP1.43
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648303
ethyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]acetate
CID 62011415
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
methyl N-[2-(2-cyanoanilino)-2-oxoethyl]carbamate
CID 113001850
N'-(2-cyanophenyl)-N-pentylpropanediamide
CID 108951989
[2-(2-cyanoanilino)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128199
[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate (CID 60648575) is ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate is CCOC(=O)CCCNCC(=O)Nc1ccccc1C#N.
What is the InChIKey of ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate?
The InChIKey is IJEJNFLQFIKODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-21-15(20)8-5-9-17-11-14(19)18-13-7-4-3-6-12(13)10-16/h3-4,6-7,17H,2,5,8-9,11H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate?
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate has a molecular weight of 289.34 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 60648575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).