2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride

C21H24ClN3O3 — CID 120735296

IUPAC2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)CN1Cc2ccccc2C1=O.Cl
InChIInChI=1S/C21H23N3O3.ClH/c1-27-19-9-5-4-8-17(19)18-12-22-10-11-24(18)20(25)14-23-13-15-6-2-3-7-16(15)21(23)26;/h2-9,18,22H,10-14H2,1H3;1H
InChIKeyOMXFDXCWNVSXKY-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.25
Rot. Bonds4

About 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride

2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 120735296) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride
PubChem CID120735296
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)CN1Cc2ccccc2C1=O.Cl
InChIInChI=1S/C21H23N3O3.ClH/c1-27-19-9-5-4-8-17(19)18-12-22-10-11-24(18)20(25)14-23-13-15-6-2-3-7-16(15)21(23)26;/h2-9,18,22H,10-14H2,1H3;1H
InChIKeyOMXFDXCWNVSXKY-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one;hydrochloride
CID 120734352
1-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione;hydrochloride
CID 120733120
1-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 120733310
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione;hydrochloride
CID 120735112
1-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 120732791
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone;hydrochloride
CID 120732822
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120753855
2-(diethylamino)-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 120733069
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 120735113
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
CID 120734946
2-cyclopentyloxy-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735006
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 120735077

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride (CID 120735296) is 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride is COc1ccccc1C1CNCCN1C(=O)CN1Cc2ccccc2C1=O.Cl.
What is the InChIKey of 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is OMXFDXCWNVSXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.ClH/c1-27-19-9-5-4-8-17(19)18-12-22-10-11-24(18)20(25)14-23-13-15-6-2-3-7-16(15)21(23)26;/h2-9,18,22H,10-14H2,1H3;1H.
What are the key properties of 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride?
2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 120735296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).