2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride

C20H21Cl2N3O2 — CID 3088495

IUPAC2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN3O2.ClH/c21-15-5-7-16(8-6-15)23-12-9-22(10-13-23)11-14-24-19(25)17-3-1-2-4-18(17)20(24)26;/h1-8H,9-14H2;1H
InChIKeyXUAJPXNOMDWTNJ-UHFFFAOYSA-N
MW406.31 g/mol
LogP3.18
Rot. Bonds4

About 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 3088495) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
PubChem CID3088495
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN3O2.ClH/c21-15-5-7-16(8-6-15)23-12-9-22(10-13-23)11-14-24-19(25)17-3-1-2-4-18(17)20(24)26;/h1-8H,9-14H2;1H
InChIKeyXUAJPXNOMDWTNJ-UHFFFAOYSA-N
XLogP3.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9390005
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959
2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 164622653
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 60622977
2-[2-(4-aminopiperidin-1-yl)ethyl]isoindole-1,3-dione;dihydrochloride
CID 127021054
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 118727897

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride (CID 3088495) is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is XUAJPXNOMDWTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2.ClH/c21-15-5-7-16(8-6-15)23-12-9-22(10-13-23)11-14-24-19(25)17-3-1-2-4-18(17)20(24)26;/h1-8H,9-14H2;1H.
What are the key properties of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride?
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 406.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 3088495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).