5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C20H24BrN3O4 — CID 32640807

IUPAC5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCCC(CC)C(=O)N1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C20H24BrN3O4/c1-3-13(4-2)18(26)23-9-7-22(8-10-23)17(25)12-24-19(27)15-6-5-14(21)11-16(15)20(24)28/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKeyHOJZRKMLTBUARX-UHFFFAOYSA-N
MW450.33 g/mol
LogP2.15
Rot. Bonds5

About 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 32640807) has the molecular formula C20H24BrN3O4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID32640807
Molecular FormulaC20H24BrN3O4
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC Name5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCCC(CC)C(=O)N1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C20H24BrN3O4/c1-3-13(4-2)18(26)23-9-7-22(8-10-23)17(25)12-24-19(27)15-6-5-14(21)11-16(15)20(24)28/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKeyHOJZRKMLTBUARX-UHFFFAOYSA-N
XLogP2.15
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110839302
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119416655
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55922516
5-bromo-2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108742586
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534951
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120810277
[3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926747

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 32640807) is 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is CCC(CC)C(=O)N1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)CC1.
What is the InChIKey of 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is HOJZRKMLTBUARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4/c1-3-13(4-2)18(26)23-9-7-22(8-10-23)17(25)12-24-19(27)15-6-5-14(21)11-16(15)20(24)28/h5-6,11,13H,3-4,7-10,12H2,1-2H3.
What are the key properties of 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 450.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 32640807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).