(3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one

C27H26N2O — CID 10715653

IUPAC(3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one
SMILESC=C/C(=C1/CCN(Cc2ccccc2)C1=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O/c1-2-26(25-18-19-28(27(25)30)20-22-12-6-3-7-13-22)29(24-16-10-5-11-17-24)21-23-14-8-4-9-15-23/h2-17H,1,18-21H2/b26-25+
InChIKeyVAPQQYICPCBOAT-OCEACIFDSA-N
MW394.52 g/mol
LogP5.57
Rot. Bonds7

About (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one

(3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one (PubChem CID 10715653) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one
PubChem CID10715653
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name(3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one
SMILESC=C/C(=C1/CCN(Cc2ccccc2)C1=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O/c1-2-26(25-18-19-28(27(25)30)20-22-12-6-3-7-13-22)29(24-16-10-5-11-17-24)21-23-14-8-4-9-15-23/h2-17H,1,18-21H2/b26-25+
InChIKeyVAPQQYICPCBOAT-OCEACIFDSA-N
XLogP5.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-(1-anilinopropylidene)-1-benzylpyrrolidin-2-one
CID 143967483
N-benzyl-N-(4-chlorophenyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)acetamide
CID 167972136
N,1-dibenzyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 75981218
1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
CID 175181387
5-benzyl-4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 86288547
(4Z)-2-benzyl-4-but-3-en-2-ylidene-3H-isoquinolin-1-one
CID 101045884
7-benzyl-5,6-dihydro-1H-pyrrolo[2,3-c]azepine-4,8-dione
CID 10538869
N-benzyl-N-methyl-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063770
1-benzyl-4-buta-1,3-dien-2-ylpiperazin-2-one
CID 91113767
N-benzyl-N-phenyl-2,3-dihydroindole-1-carboxamide
CID 108991209
(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
CID 135086172
N-benzyl-N-(6-oxocyclohexen-1-yl)prop-2-enamide
CID 11086330

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one (CID 10715653) is (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one is C=C/C(=C1/CCN(Cc2ccccc2)C1=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one?
The InChIKey is VAPQQYICPCBOAT-OCEACIFDSA-N. The full InChI is InChI=1S/C27H26N2O/c1-2-26(25-18-19-28(27(25)30)20-22-12-6-3-7-13-22)29(24-16-10-5-11-17-24)21-23-14-8-4-9-15-23/h2-17H,1,18-21H2/b26-25+.
What are the key properties of (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one?
(3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one has a molecular weight of 394.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one is sourced from PubChem (CID 10715653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).