2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride

C21H21Cl2N3O3 — CID 120739215

IUPAC2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCNCC1c1ccccc1Cl)C2=O.Cl
InChIInChI=1S/C21H20ClN3O3.ClH/c1-13-6-7-14-16(10-13)21(28)25(20(14)27)12-19(26)24-9-8-23-11-18(24)15-4-2-3-5-17(15)22;/h2-7,10,18,23H,8-9,11-12H2,1H3;1H
InChIKeyLOOUAOBXNYNGON-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.84
Rot. Bonds3

About 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride

2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride (PubChem CID 120739215) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride
PubChem CID120739215
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCNCC1c1ccccc1Cl)C2=O.Cl
InChIInChI=1S/C21H20ClN3O3.ClH/c1-13-6-7-14-16(10-13)21(28)25(20(14)27)12-19(26)24-9-8-23-11-18(24)15-4-2-3-5-17(15)22;/h2-7,10,18,23H,8-9,11-12H2,1H3;1H
InChIKeyLOOUAOBXNYNGON-UHFFFAOYSA-N
XLogP2.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 120802910
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione;hydrochloride
CID 120739581
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 120738810
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
CID 120738248
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 120739908
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 120739904
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone;hydrochloride
CID 120738843
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one;hydrochloride
CID 120738226
N-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 120739448

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride (CID 120739215) is 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride is Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCNCC1c1ccccc1Cl)C2=O.Cl.
What is the InChIKey of 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride?
The InChIKey is LOOUAOBXNYNGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3.ClH/c1-13-6-7-14-16(10-13)21(28)25(20(14)27)12-19(26)24-9-8-23-11-18(24)15-4-2-3-5-17(15)22;/h2-7,10,18,23H,8-9,11-12H2,1H3;1H.
What are the key properties of 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride?
2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride has a molecular weight of 434.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 120739215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).