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

C21H21Cl2N3O3 — CID 120802401

IUPAC2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCC(=O)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O3.ClH/c22-15-5-3-4-14(12-15)18-13-23-9-11-24(18)19(26)8-10-25-20(27)16-6-1-2-7-17(16)21(25)28;/h1-7,12,18,23H,8-11,13H2;1H
InChIKeyULGUPJZFVIRNHO-UHFFFAOYSA-N
MW434.32 g/mol
LogP2.92
Rot. Bonds4

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

2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride (PubChem CID 120802401) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
PubChem CID120802401
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCC(=O)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O3.ClH/c22-15-5-3-4-14(12-15)18-13-23-9-11-24(18)19(26)8-10-25-20(27)16-6-1-2-7-17(16)21(25)28;/h1-7,12,18,23H,8-11,13H2;1H
InChIKeyULGUPJZFVIRNHO-UHFFFAOYSA-N
XLogP2.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.92
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

4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 120802372
2-[2-[2-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 120802910
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479
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
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120802984
[5-[2-(3-chlorophenyl)piperazin-1-yl]-5-oxopentyl]urea;hydrochloride
CID 120803550
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
5-[2-(3-chlorophenyl)piperazin-1-yl]-N-ethyl-5-oxopentanamide;hydrochloride
CID 120801869
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenoxy)propan-1-one
CID 120801978

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride (CID 120802401) is 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCC(=O)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is ULGUPJZFVIRNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3.ClH/c22-15-5-3-4-14(12-15)18-13-23-9-11-24(18)19(26)8-10-25-20(27)16-6-1-2-7-17(16)21(25)28;/h1-7,12,18,23H,8-11,13H2;1H.
What are the key properties of 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride?
2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 434.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 120802401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).