ContaminantDB: 1H-Isoindole-1,3(2H)-dione, 2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:34:55 UTC

Update Date

2026-03-26 23:11:28 UTC

Accession Number

CHEM043078

Identification

Common Name

1H-Isoindole-1,3(2H)-dione, 2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁N₃O₅

Average Molecular Mass

395.415 g/mol

Monoisotopic Mass

395.148 g/mol

CAS Registry Number

446292-07-5

IUPAC Name

2-(2-hydroxy-3-{[4-(3-oxomorpholin-4-yl)phenyl]amino}propyl)-2,3-dihydro-1H-isoindole-1,3-dione

Traditional Name

2-(2-hydroxy-3-{[4-(3-oxomorpholin-4-yl)phenyl]amino}propyl)isoindole-1,3-dione

SMILES

OC(CNC1=CC=C(C=C1)N1CCOCC1=O)CN1C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C21H21N3O5/c25-16(12-24-20(27)17-3-1-2-4-18(17)21(24)28)11-22-14-5-7-15(8-6-14)23-9-10-29-13-19(23)26/h1-8,16,22,25H,9-13H2

InChI Key

CKFVSMPWXAASIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
Phthalimide
Isoindolone
Isoindoline
Isoindole
Isoindole or derivatives
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Benzenoid
Carboxylic acid imide
Tertiary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
1,2-aminoalcohol
Lactam
Secondary amine
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Alcohol
Organonitrogen compound
Amine
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.72 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.32	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	106.92 m³·mol⁻¹	ChemAxon
Polarizability	41.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0119000000-89a5dbff62c8fbd4131b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-0958000000-a72c2a397038bbecd2b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-1930000000-940379c9430fc2fcbe05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0409000000-acc20bb13f571ff99e79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0903000000-e48ea9cc46772d7a84df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2900000000-25b7a23c60ee1852371f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

22174753

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1H-Isoindole-1,3(2H)-dione, 2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]- (CHEM043078)

Structure for CHEM043078: 1H-Isoindole-1,3(2H)-dione, 2-[(2R)-2-hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-