2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione

C17H20BrN3O3 — CID 119519112

IUPAC2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
SMILESCC(N)C1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C17H20BrN3O3/c1-10(19)11-4-6-20(7-5-11)15(22)9-21-16(23)13-3-2-12(18)8-14(13)17(21)24/h2-3,8,10-11H,4-7,9,19H2,1H3
InChIKeyIQTAMWCJRXXUPF-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.63
Rot. Bonds3

About 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione

2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione (PubChem CID 119519112) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
PubChem CID119519112
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
SMILESCC(N)C1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C17H20BrN3O3/c1-10(19)11-4-6-20(7-5-11)15(22)9-21-16(23)13-3-2-12(18)8-14(13)17(21)24/h2-3,8,10-11H,4-7,9,19H2,1H3
InChIKeyIQTAMWCJRXXUPF-UHFFFAOYSA-N
XLogP1.63
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119519454
5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 32640807
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119485488
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119593987
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119632970
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119468146
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119374064
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-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione (CID 119519112) is 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione is CC(N)C1CCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)CC1.
What is the InChIKey of 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione?
The InChIKey is IQTAMWCJRXXUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-10(19)11-4-6-20(7-5-11)15(22)9-21-16(23)13-3-2-12(18)8-14(13)17(21)24/h2-3,8,10-11H,4-7,9,19H2,1H3.
What are the key properties of 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione?
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione has a molecular weight of 394.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione is sourced from PubChem (CID 119519112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).