2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione

C21H23ClN3O3+ — CID 7802856

IUPAC2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCCC[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H22ClN3O3/c22-18-8-3-4-9-19(18)24-13-11-23(12-14-24)10-5-15-28-25-20(26)16-6-1-2-7-17(16)21(25)27/h1-4,6-9H,5,10-15H2/p+1
InChIKeyBOVDIQNGZQWEFK-UHFFFAOYSA-O
MW400.89 g/mol
LogP1.66
Rot. Bonds6

About 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione

2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione (PubChem CID 7802856) has the molecular formula C21H23ClN3O3+ and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione
PubChem CID7802856
Molecular FormulaC21H23ClN3O3+
Molecular Weight400.89 g/mol
Exact Mass400.14
IUPAC Name2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1OCCC[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H22ClN3O3/c22-18-8-3-4-9-19(18)24-13-11-23(12-14-24)10-5-15-28-25-20(26)16-6-1-2-7-17(16)21(25)27/h1-4,6-9H,5,10-15H2/p+1
InChIKeyBOVDIQNGZQWEFK-UHFFFAOYSA-O
XLogP1.66
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
CID 139063276
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione
CID 6999506
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 19972356
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
3-(1,3-dioxoisoindol-2-yl)oxypropyl-trimethylazanium
CID 155683089
2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
1-(2-chlorophenyl)sulfonyl-4-[3-(4-methoxyphenoxy)propyl]piperazin-4-ium
CID 8693896
1-(2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6938282
3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 2427527
1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6936837
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8704671

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione (CID 7802856) is 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCCC[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione?
The InChIKey is BOVDIQNGZQWEFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClN3O3/c22-18-8-3-4-9-19(18)24-13-11-23(12-14-24)10-5-15-28-25-20(26)16-6-1-2-7-17(16)21(25)27/h1-4,6-9H,5,10-15H2/p+1.
What are the key properties of 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione?
2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione has a molecular weight of 400.89 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propoxy]isoindole-1,3-dione is sourced from PubChem (CID 7802856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).