ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate

C15H18N2O3 — CID 19439354

IUPACethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC#N)c1cccc(C)c1
InChIInChI=1S/C15H18N2O3/c1-3-20-15(19)8-7-14(18)17(10-9-16)13-6-4-5-12(2)11-13/h4-6,11H,3,7-8,10H2,1-2H3
InChIKeyQQCACHKZRCREPP-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate

ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate (PubChem CID 19439354) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
PubChem CID19439354
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC#N)c1cccc(C)c1
InChIInChI=1S/C15H18N2O3/c1-3-20-15(19)8-7-14(18)17(10-9-16)13-6-4-5-12(2)11-13/h4-6,11H,3,7-8,10H2,1-2H3
InChIKeyQQCACHKZRCREPP-UHFFFAOYSA-N
XLogP2.19
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(N-ethyl-3-methylanilino)-4-oxobutanoate
CID 60737731
ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate
CID 19439312
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
ethyl 4-(3-hydroxy-N-methylanilino)-4-oxobutanoate
CID 107734000
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate
CID 19439362
N-ethyl-N-(3-methylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 110295025
propyl 4-[2-bromo-N-(cyanomethyl)anilino]-4-oxobutanoate
CID 19439602
3-[butyl(methyl)amino]-N-ethyl-N-(3-methylphenyl)propanamide
CID 109032470
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate (CID 19439354) is ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC#N)c1cccc(C)c1.
What is the InChIKey of ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate?
The InChIKey is QQCACHKZRCREPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-20-15(19)8-7-14(18)17(10-9-16)13-6-4-5-12(2)11-13/h4-6,11H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate?
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate has a molecular weight of 274.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate is sourced from PubChem (CID 19439354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).