3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H24N4O3 — CID 167733572

IUPAC3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1cccc(CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C22H24N4O3/c23-17-3-1-2-14(10-17)8-9-24-12-15-4-5-16-13-26(22(29)18(16)11-15)19-6-7-20(27)25-21(19)28/h1-5,10-11,19,24H,6-9,12-13,23H2,(H,25,27,28)
InChIKeyJFUXCGYSVMJRNH-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.36
Rot. Bonds6

About 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167733572) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167733572
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1cccc(CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C22H24N4O3/c23-17-3-1-2-14(10-17)8-9-24-12-15-4-5-16-13-26(22(29)18(16)11-15)19-6-7-20(27)25-21(19)28/h1-5,10-11,19,24H,6-9,12-13,23H2,(H,25,27,28)
InChIKeyJFUXCGYSVMJRNH-UHFFFAOYSA-N
XLogP1.36
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[5-[[2-[(1R,3R)-3-aminocyclopentyl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715256
3-[5-[[2-(3-aminophenyl)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726610
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[3-(aminomethyl)but-3-enylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729891
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
3-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102
3-[5-[[[(2S)-2-amino-2-cyclopropylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736708
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[5-[[2-(8-azabicyclo[3.2.1]octan-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731481
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167733572) is 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1cccc(CCNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1.
What is the InChIKey of 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JFUXCGYSVMJRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-17-3-1-2-14(10-17)8-9-24-12-15-4-5-16-13-26(22(29)18(16)11-15)19-6-7-20(27)25-21(19)28/h1-5,10-11,19,24H,6-9,12-13,23H2,(H,25,27,28).
What are the key properties of 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 392.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(3-aminophenyl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167733572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).