3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H24N4O3 — CID 167717413

IUPAC3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCN(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1
InChIInChI=1S/C22H24N4O3/c23-10-11-25(17-4-2-1-3-5-17)13-15-6-7-16-14-26(22(29)18(16)12-15)19-8-9-20(27)24-21(19)28/h1-7,12,19H,8-11,13-14,23H2,(H,24,27,28)
InChIKeyPPHJSBJRHUTXRP-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.41
Rot. Bonds6

About 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717413) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717413
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCN(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1
InChIInChI=1S/C22H24N4O3/c23-10-11-25(17-4-2-1-3-5-17)13-15-6-7-16-14-26(22(29)18(16)12-15)19-8-9-20(27)24-21(19)28/h1-7,12,19H,8-11,13-14,23H2,(H,24,27,28)
InChIKeyPPHJSBJRHUTXRP-UHFFFAOYSA-N
XLogP1.41
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[3-aminopropyl(ethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737014
3-[5-[[azetidin-3-yl(cyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716963
3-[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717842
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739807
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-[5-[[oxetan-3-yl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740093
3-[5-[[2,3-dihydro-1H-isoindol-1-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740038
3-[6-[[5-aminopentyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726969
3-[5-[[2,3-dihydro-1H-pyrrol-4-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735955

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717413) is 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCN(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)c1ccccc1.
What is the InChIKey of 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PPHJSBJRHUTXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-10-11-25(17-4-2-1-3-5-17)13-15-6-7-16-14-26(22(29)18(16)12-15)19-8-9-20(27)24-21(19)28/h1-7,12,19H,8-11,13-14,23H2,(H,24,27,28).
What are the key properties of 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 392.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[N-(2-aminoethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).