tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate

C16H23NO4 — CID 106706844

IUPACtert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-5-20-13-8-6-12(7-9-13)17-14(18)10-11-15(19)21-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyVWAZFQQVBOOKBU-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate

tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate (PubChem CID 106706844) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
PubChem CID106706844
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-5-20-13-8-6-12(7-9-13)17-14(18)10-11-15(19)21-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyVWAZFQQVBOOKBU-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959
4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119958
tert-butyl 4-[4-(2-hydroxyethyl)anilino]-4-oxobutanoate
CID 106707086
4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119960
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 6558451
[(1S,3R,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 7310945
N-(4-ethoxyphenyl)-4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]butanamide
CID 5118299
4-(4-ethoxyphenyl)-4-oxo-N-[4-(propanoylamino)phenyl]butanamide
CID 55846229
ethyl 3-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]butanoate
CID 5118044
N-(4-ethoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119670696
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate (CID 106706844) is tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate is CCOc1ccc(NC(=O)CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate?
The InChIKey is VWAZFQQVBOOKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-20-13-8-6-12(7-9-13)17-14(18)10-11-15(19)21-16(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate?
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate has a molecular weight of 293.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 106706844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).