[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C19H19NO3 — CID 2509209

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C19H19NO3/c1-14-10-15(2)12-17(11-14)20-18(21)13-23-19(22)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,21)/b9-8+
InChIKeyWSBFFTBLWPJLRI-CMDGGOBGSA-N
MW309.37 g/mol
LogP3.50
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 2509209) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID2509209
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1cc(C)cc(NC(=O)COC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C19H19NO3/c1-14-10-15(2)12-17(11-14)20-18(21)13-23-19(22)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,21)/b9-8+
InChIKeyWSBFFTBLWPJLRI-CMDGGOBGSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
2-[(Z)-benzylideneamino]oxy-N-(3,5-dimethylphenyl)acetamide
CID 7643871
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 2509209) is [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is Cc1cc(C)cc(NC(=O)COC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is WSBFFTBLWPJLRI-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-10-15(2)12-17(11-14)20-18(21)13-23-19(22)9-8-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,21)/b9-8+.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 309.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 2509209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).