2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one

C15H21N3O — CID 117030142

IUPAC2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one
SMILESCN1CCNC(CCN2Cc3ccccc3C2=O)C1
InChIInChI=1S/C15H21N3O/c1-17-9-7-16-13(11-17)6-8-18-10-12-4-2-3-5-14(12)15(18)19/h2-5,13,16H,6-11H2,1H3
InChIKeyXVYRUYXCCGNUIX-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.94
Rot. Bonds3

About 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one

2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one (PubChem CID 117030142) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one
PubChem CID117030142
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one
SMILESCN1CCNC(CCN2Cc3ccccc3C2=O)C1
InChIInChI=1S/C15H21N3O/c1-17-9-7-16-13(11-17)6-8-18-10-12-4-2-3-5-14(12)15(18)19/h2-5,13,16H,6-11H2,1H3
InChIKeyXVYRUYXCCGNUIX-UHFFFAOYSA-N
XLogP0.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-piperidin-2-ylethyl)-3H-isoindol-1-one
CID 117030133
2-[2-(4-methylpiperazin-2-yl)ethyl]-1,3-dihydroisoindole
CID 117029756
1-methyl-3-(2-phenylethyl)piperazine
CID 82470032
4-ethyl-1-[2-(4-methylpiperazin-2-yl)ethyl]imidazolidin-2-one
CID 116980731
1-[2-(4-methylpiperazin-2-yl)ethyl]piperidin-2-one
CID 117029798
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
1-[2-(4-methylpiperazin-2-yl)ethyl]-4-propan-2-ylimidazolidin-2-one
CID 116980735
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
2-nonyl-3H-isoindol-1-one
CID 132543397
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
1-[2-(4-methylpiperazin-2-yl)ethyl]piperidine-2,6-dione
CID 117029785
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one (CID 117030142) is 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one is CN1CCNC(CCN2Cc3ccccc3C2=O)C1.
What is the InChIKey of 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one?
The InChIKey is XVYRUYXCCGNUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17-9-7-16-13(11-17)6-8-18-10-12-4-2-3-5-14(12)15(18)19/h2-5,13,16H,6-11H2,1H3.
What are the key properties of 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one?
2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 259.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-2-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 117030142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).