[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

C20H21NO3 — CID 725006

IUPAC[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCCc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H21NO3/c1-3-17-6-4-5-7-18(17)21-19(22)14-24-20(23)13-12-16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,21,22)/b13-12+
InChIKeyGEDXWDFQCGRFQB-OUKQBFOZSA-N
MW323.39 g/mol
LogP3.75
Rot. Bonds6

About [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 725006) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID725006
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCCc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H21NO3/c1-3-17-6-4-5-7-18(17)21-19(22)14-24-20(23)13-12-16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,21,22)/b13-12+
InChIKeyGEDXWDFQCGRFQB-OUKQBFOZSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.75
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-ethylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603922
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880997
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462
[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5058546
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882508
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
CID 1189613
[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-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 725006) is [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is CCc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is GEDXWDFQCGRFQB-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-17-6-4-5-7-18(17)21-19(22)14-24-20(23)13-12-16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,21,22)/b13-12+.
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 323.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 725006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).