[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate

C20H21NO4 — CID 5116580

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-24-18-12-8-7-11-17(18)21-20(23)15(2)25-19(22)14-13-16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,21,23)
InChIKeyGUUWRULSJFKWDY-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.67
Rot. Bonds7

About [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate (PubChem CID 5116580) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
PubChem CID5116580
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H21NO4/c1-3-24-18-12-8-7-11-17(18)21-20(23)15(2)25-19(22)14-13-16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,21,23)
InChIKeyGUUWRULSJFKWDY-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6111697
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955945
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
methyl 4-[(E)-3-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637365
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253540
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486167
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567516
[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5155564

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate (CID 5116580) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate is CCOc1ccccc1NC(=O)C(C)OC(=O)C=Cc1ccccc1.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The InChIKey is GUUWRULSJFKWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-3-24-18-12-8-7-11-17(18)21-20(23)15(2)25-19(22)14-13-16-9-5-4-6-10-16/h4-15H,3H2,1-2H3,(H,21,23).
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate has a molecular weight of 339.39 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 5116580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).