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

C17H22ClN3O4 — CID 44782372

IUPAC2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(CCO)CC1
InChIInChI=1S/C17H21N3O4.ClH/c21-12-11-18-7-9-19(10-8-18)15(22)5-6-20-16(23)13-3-1-2-4-14(13)17(20)24;/h1-4,21H,5-12H2;1H
InChIKeyXKJNQOZNJLHYKP-UHFFFAOYSA-N
MW367.83 g/mol
LogP0.23
Rot. Bonds5

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

2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride (PubChem CID 44782372) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
PubChem CID44782372
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(CCO)CC1
InChIInChI=1S/C17H21N3O4.ClH/c21-12-11-18-7-9-19(10-8-18)15(22)5-6-20-16(23)13-3-1-2-4-14(13)17(20)24;/h1-4,21H,5-12H2;1H
InChIKeyXKJNQOZNJLHYKP-UHFFFAOYSA-N
XLogP0.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451858
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 108534833
2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]isoindole-1,3-dione
CID 5083053
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride (CID 44782372) is 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride is Cl.O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is XKJNQOZNJLHYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.ClH/c21-12-11-18-7-9-19(10-8-18)15(22)5-6-20-16(23)13-3-1-2-4-14(13)17(20)24;/h1-4,21H,5-12H2;1H.
What are the key properties of 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride?
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 44782372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).