[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate

C20H20N2O4 — CID 38816941

IUPAC[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
SMILESCNC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-14-3-10-17(11-4-14)22-18(23)13-26-19(24)12-7-15-5-8-16(9-6-15)20(25)21-2/h3-12H,13H2,1-2H3,(H,21,25)(H,22,23)/b12-7+
InChIKeyXXAQTCCOIWSQCF-KPKJPENVSA-N
MW352.39 g/mol
LogP2.55
Rot. Bonds6

About [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate

[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 38816941) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
PubChem CID38816941
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
SMILESCNC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-14-3-10-17(11-4-14)22-18(23)13-26-19(24)12-7-15-5-8-16(9-6-15)20(25)21-2/h3-12H,13H2,1-2H3,(H,21,25)(H,22,23)/b12-7+
InChIKeyXXAQTCCOIWSQCF-KPKJPENVSA-N
XLogP2.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286103
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
(2-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
dimethyl 5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 7187390
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 7042914
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1193087
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627982

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate (CID 38816941) is [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate is CNC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is XXAQTCCOIWSQCF-KPKJPENVSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-3-10-17(11-4-14)22-18(23)13-26-19(24)12-7-15-5-8-16(9-6-15)20(25)21-2/h3-12H,13H2,1-2H3,(H,21,25)(H,22,23)/b12-7+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate?
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 352.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 38816941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).