[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

C25H23NO3 — CID 7860757

IUPAC[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23NO3/c27-24(20-29-25(28)17-16-21-10-4-1-5-11-21)26(18-22-12-6-2-7-13-22)19-23-14-8-3-9-15-23/h1-17H,18-20H2/b17-16+
InChIKeyVHVBLXIGGLLTEI-WUKNDPDISA-N
MW385.46 g/mol
LogP4.47
Rot. Bonds8

About [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7860757) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7860757
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23NO3/c27-24(20-29-25(28)17-16-21-10-4-1-5-11-21)26(18-22-12-6-2-7-13-22)19-23-14-8-3-9-15-23/h1-17H,18-20H2/b17-16+
InChIKeyVHVBLXIGGLLTEI-WUKNDPDISA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
2-(3-phenylprop-2-enoyloxy)acetic acid
CID 54392103
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836
[2-(dibenzylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607788
2-[benzyl(methyl)amino]ethyl 3-phenylprop-2-enoate
CID 2908391
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9337417
2-amino-N,N-dibenzylacetamide
CID 11107897
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-quinoxalin-2-ylprop-2-enoate
CID 18270385
[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2531997
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2355389

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7860757) is [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is VHVBLXIGGLLTEI-WUKNDPDISA-N. The full InChI is InChI=1S/C25H23NO3/c27-24(20-29-25(28)17-16-21-10-4-1-5-11-21)26(18-22-12-6-2-7-13-22)19-23-14-8-3-9-15-23/h1-17H,18-20H2/b17-16+.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 385.46 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7860757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).