2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione

C22H22N2O2 — CID 892392

IUPAC2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione
SMILESCC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2O2/c1-16(20-21(25)18-9-5-6-10-19(18)22(20)26)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3
InChIKeyKXCUORFRYALYLF-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.16
Rot. Bonds3

About 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione

2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione (PubChem CID 892392) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione
PubChem CID892392
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione
SMILESCC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2O2/c1-16(20-21(25)18-9-5-6-10-19(18)22(20)26)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3
InChIKeyKXCUORFRYALYLF-UHFFFAOYSA-N
XLogP3.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione 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

2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
(2R)-2-(4-benzylpiperazin-1-yl)propan-1-ol
CID 129395668

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione?
The IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione (CID 892392) is 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione.
What is the SMILES notation for 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione?
The canonical SMILES for 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione is CC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione?
The InChIKey is KXCUORFRYALYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-16(20-21(25)18-9-5-6-10-19(18)22(20)26)24-13-11-23(12-14-24)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3.
What are the key properties of 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione?
2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione has a molecular weight of 346.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione is sourced from PubChem (CID 892392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).