2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one

C22H24N2O3 — CID 7198119

IUPAC2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCCN1CCN(Cc2c(O)ccc3c2OC(=Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C22H24N2O3/c1-2-23-10-12-24(13-11-23)15-18-19(25)9-8-17-21(26)20(27-22(17)18)14-16-6-4-3-5-7-16/h3-9,14,25H,2,10-13,15H2,1H3
InChIKeyUBWFHGRNAGCKKO-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.15
Rot. Bonds4

About 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one

2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 7198119) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
PubChem CID7198119
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCCN1CCN(Cc2c(O)ccc3c2OC(=Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C22H24N2O3/c1-2-23-10-12-24(13-11-23)15-18-19(25)9-8-17-21(26)20(27-22(17)18)14-16-6-4-3-5-7-16/h3-9,14,25H,2,10-13,15H2,1H3
InChIKeyUBWFHGRNAGCKKO-UHFFFAOYSA-N
XLogP3.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7198073
(2E)-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 2032046
2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4885784
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
CID 2028357
2-benzylidene-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one
CID 124879838
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 29021345

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one (CID 7198119) is 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one is CCN1CCN(Cc2c(O)ccc3c2OC(=Cc2ccccc2)C3=O)CC1.
What is the InChIKey of 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is UBWFHGRNAGCKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-23-10-12-24(13-11-23)15-18-19(25)9-8-17-21(26)20(27-22(17)18)14-16-6-4-3-5-7-16/h3-9,14,25H,2,10-13,15H2,1H3.
What are the key properties of 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one?
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 364.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 7198119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).