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

C25H23NO3 — CID 7882508

IUPAC[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)c1
InChIInChI=1S/C25H23NO3/c1-19-8-7-11-21(16-19)14-15-25(28)29-18-24(27)26-23-13-6-5-12-22(23)17-20-9-3-2-4-10-20/h2-16H,17-18H2,1H3,(H,26,27)/b15-14+
InChIKeyKNUDPHPZGVDQBG-CCEZHUSRSA-N
MW385.46 g/mol
LogP4.78
Rot. Bonds7

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

[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7882508) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7882508
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)c1
InChIInChI=1S/C25H23NO3/c1-19-8-7-11-21(16-19)14-15-25(28)29-18-24(27)26-23-13-6-5-12-22(23)17-20-9-3-2-4-10-20/h2-16H,17-18H2,1H3,(H,26,27)/b15-14+
InChIKeyKNUDPHPZGVDQBG-CCEZHUSRSA-N
XLogP4.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.78
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-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883133
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549980
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780592
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603922
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 725006
[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-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-(2-benzylanilino)-2-oxoethyl] 3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 55737806
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509209

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 7882508) is [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)c1.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is KNUDPHPZGVDQBG-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H23NO3/c1-19-8-7-11-21(16-19)14-15-25(28)29-18-24(27)26-23-13-6-5-12-22(23)17-20-9-3-2-4-10-20/h2-16H,17-18H2,1H3,(H,26,27)/b15-14+.
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 385.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7882508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).