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

C21H20ClN3O3 — CID 120802910

IUPAC2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCNCC1c1cccc(Cl)c1)C2=O
InChIInChI=1S/C21H20ClN3O3/c1-13-5-6-16-17(9-13)21(28)25(20(16)27)12-19(26)24-8-7-23-11-18(24)14-3-2-4-15(22)10-14/h2-6,9-10,18,23H,7-8,11-12H2,1H3
InChIKeyVITPBPXVQRVUFO-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.42
Rot. Bonds3

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

2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione (PubChem CID 120802910) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
PubChem CID120802910
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCNCC1c1cccc(Cl)c1)C2=O
InChIInChI=1S/C21H20ClN3O3/c1-13-5-6-16-17(9-13)21(28)25(20(16)27)12-19(26)24-8-7-23-11-18(24)14-3-2-4-15(22)10-14/h2-6,9-10,18,23H,7-8,11-12H2,1H3
InChIKeyVITPBPXVQRVUFO-UHFFFAOYSA-N
XLogP2.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-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-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride
CID 120739215
2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 120802401
N-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 120802548
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
1-[2-(3-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 120802381
3-[4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 120801960
3-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one;hydrochloride
CID 120803142
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone
CID 120801882
4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-propylbutanamide;hydrochloride
CID 120802257
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 120802977

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione (CID 120802910) is 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCNCC1c1cccc(Cl)c1)C2=O.
What is the InChIKey of 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione?
The InChIKey is VITPBPXVQRVUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-13-5-6-16-17(9-13)21(28)25(20(16)27)12-19(26)24-8-7-23-11-18(24)14-3-2-4-15(22)10-14/h2-6,9-10,18,23H,7-8,11-12H2,1H3.
What are the key properties of 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione?
2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione has a molecular weight of 397.86 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 120802910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).