ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate

C15H19N3O3 — CID 60648303

IUPACethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H19N3O3/c1-2-21-15(20)7-4-8-17-11-14(19)18-13-6-3-5-12(9-13)10-16/h3,5-6,9,17H,2,4,7-8,11H2,1H3,(H,18,19)
InChIKeyYFPPROJMYBCCHP-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.43
Rot. Bonds8

About ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate

ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate (PubChem CID 60648303) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
PubChem CID60648303
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C15H19N3O3/c1-2-21-15(20)7-4-8-17-11-14(19)18-13-6-3-5-12(9-13)10-16/h3,5-6,9,17H,2,4,7-8,11H2,1H3,(H,18,19)
InChIKeyYFPPROJMYBCCHP-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'}

Analyze ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
N-(3-cyanophenyl)-2-(3-phenylpropylamino)acetamide
CID 109005123
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106461
ethyl 4-[[2-(2-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648575
ethyl 4-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]butanoate
CID 60648232
N-(3-cyanophenyl)-2-(2-phenylethylamino)acetamide
CID 108999966
N-(3-cyanophenyl)octanamide
CID 4958584
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
N-(3-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanamide
CID 110689054
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273984
N-(3-cyanophenyl)-2-(2-ethoxyanilino)acetamide
CID 9102058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate (CID 60648303) is ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate is CCOC(=O)CCCNCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate?
The InChIKey is YFPPROJMYBCCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-21-15(20)7-4-8-17-11-14(19)18-13-6-3-5-12(9-13)10-16/h3,5-6,9,17H,2,4,7-8,11H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate?
ethyl 4-[[2-(3-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-(3-cyanoanilino)-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 60648303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).