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

C18H21BrN2O3 — CID 51192237

IUPAC5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCC1CCCCN1C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C18H21BrN2O3/c1-12-5-2-3-9-20(12)16(22)6-4-10-21-17(23)14-8-7-13(19)11-15(14)18(21)24/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeySDNJWAGNNKYKSJ-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.23
Rot. Bonds4

About 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione

5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 51192237) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID51192237
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCC1CCCCN1C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C18H21BrN2O3/c1-12-5-2-3-9-20(12)16(22)6-4-10-21-17(23)14-8-7-13(19)11-15(14)18(21)24/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeySDNJWAGNNKYKSJ-UHFFFAOYSA-N
XLogP3.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.23
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
2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 18074489
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504
5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
CID 55377124
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 39571359
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119468146
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione (CID 51192237) is 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione is CC1CCCCN1C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is SDNJWAGNNKYKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-12-5-2-3-9-20(12)16(22)6-4-10-21-17(23)14-8-7-13(19)11-15(14)18(21)24/h7-8,11-12H,2-6,9-10H2,1H3.
What are the key properties of 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 393.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 51192237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).