(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate

C18H17NO3 — CID 725024

IUPAC(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-14-7-9-15(10-8-14)11-12-18(21)22-13-17(20)19-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,19,20)
InChIKeyAMSPENAPMHGPOR-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.19
Rot. Bonds5

About (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate

(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate (PubChem CID 725024) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
PubChem CID725024
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C18H17NO3/c1-14-7-9-15(10-8-14)11-12-18(21)22-13-17(20)19-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,19,20)
InChIKeyAMSPENAPMHGPOR-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.19
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) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816941
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
(2-benzamido-2-oxoethyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 42969620
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
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-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 6211914

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate (CID 725024) is (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)OCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is AMSPENAPMHGPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-14-7-9-15(10-8-14)11-12-18(21)22-13-17(20)19-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,19,20).
What are the key properties of (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate?
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 295.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 725024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).