5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C17H20BrN3O3 — CID 119397116

IUPAC5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCNCC1CCCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C17H20BrN3O3/c1-19-8-11-3-2-6-20(9-11)15(22)10-21-16(23)13-5-4-12(18)7-14(13)17(21)24/h4-5,7,11,19H,2-3,6,8-10H2,1H3
InChIKeyOVMLWYJNIJQEGI-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.50
Rot. Bonds4

About 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 119397116) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID119397116
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCNCC1CCCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C17H20BrN3O3/c1-19-8-11-3-2-6-20(9-11)15(22)10-21-16(23)13-5-4-12(18)7-14(13)17(21)24/h4-5,7,11,19H,2-3,6,8-10H2,1H3
InChIKeyOVMLWYJNIJQEGI-UHFFFAOYSA-N
XLogP1.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.50
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

7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119485488
5-methyl-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 119395359
5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 56560672
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119416655
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119632970
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120657782
5-(4-fluorophenyl)-5-methyl-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione;hydrochloride
CID 119398834

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 119397116) is 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is CNCC1CCCN(C(=O)CN2C(=O)c3ccc(Br)cc3C2=O)C1.
What is the InChIKey of 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is OVMLWYJNIJQEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-19-8-11-3-2-6-20(9-11)15(22)10-21-16(23)13-5-4-12(18)7-14(13)17(21)24/h4-5,7,11,19H,2-3,6,8-10H2,1H3.
What are the key properties of 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 394.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 119397116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).