2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one

C16H24N2O2 — CID 131992726

IUPAC2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one
SMILESCN1CC2=C(C1=O)C(OCCN1CCCCC1)=CCC2
InChIInChI=1S/C16H24N2O2/c1-17-12-13-6-5-7-14(15(13)16(17)19)20-11-10-18-8-3-2-4-9-18/h7H,2-6,8-12H2,1H3
InChIKeyXRXKVOCSDPWVCM-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.94
Rot. Bonds4

About 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one

2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one (PubChem CID 131992726) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one
PubChem CID131992726
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one
SMILESCN1CC2=C(C1=O)C(OCCN1CCCCC1)=CCC2
InChIInChI=1S/C16H24N2O2/c1-17-12-13-6-5-7-14(15(13)16(17)19)20-11-10-18-8-3-2-4-9-18/h7H,2-6,8-12H2,1H3
InChIKeyXRXKVOCSDPWVCM-UHFFFAOYSA-N
XLogP1.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
ethane;1-N-methyl-1-N'-[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]ethene-1,1-diamine
CID 145496910
1-[2-(4-azidophenoxy)ethyl]azepane
CID 150834626
3-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-2-one
CID 82056047
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
CID 168516681
1-(2-methoxyethyl)azocane
CID 47014834
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperidine
CID 70865812

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one?
The IUPAC name of 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one (CID 131992726) is 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one.
What is the SMILES notation for 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one?
The canonical SMILES for 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one is CN1CC2=C(C1=O)C(OCCN1CCCCC1)=CCC2.
What is the InChIKey of 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one?
The InChIKey is XRXKVOCSDPWVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17-12-13-6-5-7-14(15(13)16(17)19)20-11-10-18-8-3-2-4-9-18/h7H,2-6,8-12H2,1H3.
What are the key properties of 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one?
2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-piperidin-1-ylethoxy)-4,5-dihydro-3H-isoindol-1-one is sourced from PubChem (CID 131992726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).