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

C19H19NO3 — CID 7850073

IUPAC[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2C)c1
InChIInChI=1S/C19H19NO3/c1-14-6-5-9-17(12-14)20-18(21)13-23-19(22)11-10-16-8-4-3-7-15(16)2/h3-12H,13H2,1-2H3,(H,20,21)/b11-10+
InChIKeyRTOGMLNKNBMKMP-ZHACJKMWSA-N
MW309.37 g/mol
LogP3.50
Rot. Bonds5

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

[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 7850073) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID7850073
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2C)c1
InChIInChI=1S/C19H19NO3/c1-14-6-5-9-17(12-14)20-18(21)13-23-19(22)11-10-16-8-4-3-7-15(16)2/h3-12H,13H2,1-2H3,(H,20,21)/b11-10+
InChIKeyRTOGMLNKNBMKMP-ZHACJKMWSA-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849454
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850127
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849728
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 733131
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849552
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(3-bromoanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187536
(2-benzamido-2-oxoethyl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849819
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209
(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
CID 733137

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 7850073) is [2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2C)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is RTOGMLNKNBMKMP-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14-6-5-9-17(12-14)20-18(21)13-23-19(22)11-10-16-8-4-3-7-15(16)2/h3-12H,13H2,1-2H3,(H,20,21)/b11-10+.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-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-methylanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7850073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).