2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione

C16H21N3O2 — CID 130892707

IUPAC2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione
SMILESCC1(C)CN(CCN2C(=O)c3ccccc3C2=O)CCN1
InChIInChI=1S/C16H21N3O2/c1-16(2)11-18(8-7-17-16)9-10-19-14(20)12-5-3-4-6-13(12)15(19)21/h3-6,17H,7-11H2,1-2H3
InChIKeyLXNXXVBMKBBBDA-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.97
Rot. Bonds3

About 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione

2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 130892707) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione
PubChem CID130892707
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione
SMILESCC1(C)CN(CCN2C(=O)c3ccccc3C2=O)CCN1
InChIInChI=1S/C16H21N3O2/c1-16(2)11-18(8-7-17-16)9-10-19-14(20)12-5-3-4-6-13(12)15(19)21/h3-6,17H,7-11H2,1-2H3
InChIKeyLXNXXVBMKBBBDA-UHFFFAOYSA-N
XLogP0.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.97
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

2-[2-(4-methylpiperidin-1-yl)ethyl]isoindole-1,3-dione
CID 8557612
2-[2-(3-aminopyrrolidin-1-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 119917686
2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]isoindole-1,3-dione
CID 62918343
2-[2-(4-aminopiperidin-1-yl)ethyl]isoindole-1,3-dione;dihydrochloride
CID 127021054
2-[(2-methylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 130706522
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 78963607
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
1-[2-(3,3-diethylpiperazin-1-yl)ethyl]pyridin-2-one
CID 82907965
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9390005
2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione
CID 104976649
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione (CID 130892707) is 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione is CC1(C)CN(CCN2C(=O)c3ccccc3C2=O)CCN1.
What is the InChIKey of 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is LXNXXVBMKBBBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2)11-18(8-7-17-16)9-10-19-14(20)12-5-3-4-6-13(12)15(19)21/h3-6,17H,7-11H2,1-2H3.
What are the key properties of 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 287.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylpiperazin-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 130892707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).