2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione

C18H22N2O3 — CID 18074489

IUPAC2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCC1CCCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O3/c1-13-7-4-5-11-19(13)16(21)10-6-12-20-17(22)14-8-2-3-9-15(14)18(20)23/h2-3,8-9,13H,4-7,10-12H2,1H3
InChIKeyZIRMNXFBPKYPEZ-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.46
Rot. Bonds4

About 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione

2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 18074489) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID18074489
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCC1CCCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O3/c1-13-7-4-5-11-19(13)16(21)10-6-12-20-17(22)14-8-2-3-9-15(14)18(20)23/h2-3,8-9,13H,4-7,10-12H2,1H3
InChIKeyZIRMNXFBPKYPEZ-UHFFFAOYSA-N
XLogP2.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192239
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
4,4-dimethyl-1-[4-[(2R)-2-methylpiperidin-1-yl]-4-oxobutyl]-3H-quinolin-2-one
CID 97458513
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
3a-methyl-4-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55605110
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 55317601
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
CID 97317052
3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one
CID 95783533
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione (CID 18074489) is 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione is CC1CCCCN1C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is ZIRMNXFBPKYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-7-4-5-11-19(13)16(21)10-6-12-20-17(22)14-8-2-3-9-15(14)18(20)23/h2-3,8-9,13H,4-7,10-12H2,1H3.
What are the key properties of 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 314.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 18074489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).