3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H26N4O3 — CID 167737312

IUPAC3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(CN)c1ccccc1
InChIInChI=1S/C23H26N4O3/c1-26(20(12-24)16-5-3-2-4-6-16)13-15-7-8-18-17(11-15)14-27(23(18)30)19-9-10-21(28)25-22(19)29/h2-8,11,19-20H,9-10,12-14,24H2,1H3,(H,25,28,29)
InChIKeyYNJBZOCXQZFCJY-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.58
Rot. Bonds6

About 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167737312) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167737312
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(CN)c1ccccc1
InChIInChI=1S/C23H26N4O3/c1-26(20(12-24)16-5-3-2-4-6-16)13-15-7-8-18-17(11-15)14-27(23(18)30)19-9-10-21(28)25-22(19)29/h2-8,11,19-20H,9-10,12-14,24H2,1H3,(H,25,28,29)
InChIKeyYNJBZOCXQZFCJY-UHFFFAOYSA-N
XLogP1.58
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[[5-aminopentyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726969
3-[6-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728903
3-[6-[[3-aminopropyl(propyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723094
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[[methyl-[(3S)-pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735068
3-[6-[[[(2S)-2-aminobutyl]-ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714455
3-[6-[[3-[(1S)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738027
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[6-[[[(3S,4S)-3-hydroxy-1,2,3,4-tetrahydroquinolin-4-yl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727383
3-[6-[[(4-hydroxypiperidin-3-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727319
3-[6-(5-benzyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174263331
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167737312) is 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C(CN)c1ccccc1.
What is the InChIKey of 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YNJBZOCXQZFCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26(20(12-24)16-5-3-2-4-6-16)13-15-7-8-18-17(11-15)14-27(23(18)30)19-9-10-21(28)25-22(19)29/h2-8,11,19-20H,9-10,12-14,24H2,1H3,(H,25,28,29).
What are the key properties of 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 406.49 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2-amino-1-phenylethyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167737312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).