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

C18H22N2O4 — CID 110725297

IUPAC2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCOC1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H22N2O4/c1-24-13-8-11-19(12-9-13)16(21)7-4-10-20-17(22)14-5-2-3-6-15(14)18(20)23/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyDXDFZPULMYOXIA-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.70
Rot. Bonds5

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

2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 110725297) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID110725297
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCOC1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H22N2O4/c1-24-13-8-11-19(12-9-13)16(21)7-4-10-20-17(22)14-5-2-3-6-15(14)18(20)23/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyDXDFZPULMYOXIA-UHFFFAOYSA-N
XLogP1.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184
2-[4-oxo-4-(4-pyrimidin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
CID 90558819
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]-2-methylpropanamide
CID 108558510
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-oxo-4-(4-quinoxalin-2-yloxypiperidin-1-yl)butyl]isoindole-1,3-dione
CID 90560034
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110294886
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-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione (CID 110725297) is 2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione is COC1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is DXDFZPULMYOXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-24-13-8-11-19(12-9-13)16(21)7-4-10-20-17(22)14-5-2-3-6-15(14)18(20)23/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 330.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 110725297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).