2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione

C25H23N3O2 — CID 168519018

IUPAC2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H23N3O2/c29-24-22-8-4-5-9-23(22)25(30)28(24)21-12-10-20(11-13-21)27-16-14-26(15-17-27)18-19-6-2-1-3-7-19/h1-13H,14-18H2
InChIKeyPWYMDENAFVLPCU-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.81
Rot. Bonds4

About 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione

2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione (PubChem CID 168519018) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
PubChem CID168519018
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H23N3O2/c29-24-22-8-4-5-9-23(22)25(30)28(24)21-12-10-20(11-13-21)27-16-14-26(15-17-27)18-19-6-2-1-3-7-19/h1-13H,14-18H2
InChIKeyPWYMDENAFVLPCU-UHFFFAOYSA-N
XLogP3.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
CID 58566079
1-benzyl-4-(9H-fluoren-2-yl)piperazine
CID 1201700
2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione
CID 168518107
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione (CID 168519018) is 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione?
The InChIKey is PWYMDENAFVLPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c29-24-22-8-4-5-9-23(22)25(30)28(24)21-12-10-20(11-13-21)27-16-14-26(15-17-27)18-19-6-2-1-3-7-19/h1-13H,14-18H2.
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione?
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione has a molecular weight of 397.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).