RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200197
RefMet name	Fipexide
Systematic name	1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-(4-chlorophenoxy)ethan-1-one
Synonyms	PubChem Synonyms
Exact mass	388.118985 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H21ClN2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	154570 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
InChIKey	BFUJHVVEMMWLHC-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc2c(cc1CN1CCN(CC1)C(=O)COc1ccc(cc1)Cl)OCO2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzodioxoles
Sub Class	Benzodioxoles
Distribution of Fipexide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Fipexide
External Links
Pubchem CID	3351
ChEBI ID	94598
HMDB ID	HMDB0252264
ChEMBL DB	CHEMBL254857
Drugbank DB	DB13790
Spectral data for Fipexide standards
MassBank(EU)	View MS spectra