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

C23H26N4O3 — CID 167716877

IUPAC3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCNCc1ccccc1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C23H26N4O3/c1-2-24-13-16-5-3-4-6-19(16)25-12-15-7-8-17-14-27(23(30)18(17)11-15)20-9-10-21(28)26-22(20)29/h3-8,11,20,24-25H,2,9-10,12-14H2,1H3,(H,26,28,29)
InChIKeyZZZQHASDNLXNHP-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.17
Rot. Bonds7

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

3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716877) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716877
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCNCc1ccccc1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C23H26N4O3/c1-2-24-13-16-5-3-4-6-19(16)25-12-15-7-8-17-14-27(23(30)18(17)11-15)20-9-10-21(28)26-22(20)29/h3-8,11,20,24-25H,2,9-10,12-14H2,1H3,(H,26,28,29)
InChIKeyZZZQHASDNLXNHP-UHFFFAOYSA-N
XLogP2.17
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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-[3-oxo-5-[(quinolin-4-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426797
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 166409693
3-[5-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729505
3-[5-[[3-(aminomethyl)but-3-enylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729891
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716877) is 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCNCc1ccccc1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZZZQHASDNLXNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-2-24-13-16-5-3-4-6-19(16)25-12-15-7-8-17-14-27(23(30)18(17)11-15)20-9-10-21(28)26-22(20)29/h3-8,11,20,24-25H,2,9-10,12-14H2,1H3,(H,26,28,29).
What are the key properties of 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 406.49 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(ethylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).