MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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amodiaquine

	Properties	Image
MNX_ID	MNXM41923
reference	chebi:2674
formula	C₂₀H₂₂ClN₃O
global charge	0
mol weight	355.869
InChIKey	OVCDSSHSILBFBN-UHFFFAOYSA-N
InChI	InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
SMILES	CCN(CC)CC1=C(O)C=CC(NC2=CC=NC3=CC(Cl)=CC=C32)=C1

MNX internals

InChI (mnx)	InChI=1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
SMILES (mnx)	[CH3:1][CH2:3][N:24]([CH2:4][CH3:2])[CH2:13][C:14]1=[C:20]([OH:25])[CH:8]=[CH:6][C:16]([NH:23][C:18]2=[C:17]3[CH:7]=[CH:5][C:15]([Cl:21])=[CH:12][C:19]3=[N:22][CH:10]=[CH:9]2)=[CH:11]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:2674 chebi:2674 OVCDSSHSILBFBN-UHFFFAOYSA-N	amodiaquine 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol Amodiaquine amodiaquina amodiaquinum
sabiork.compound:9730 sabiorkM:9730 kegg.compound:C07626 keggC:C07626 OVCDSSHSILBFBN-UHFFFAOYSA-N	Amodiaquine
kegg.drug:D02922 keggD:D02922 OVCDSSHSILBFBN-UHFFFAOYSA-N	Amodiaquine (USP/INN)
hmdb:HMDB0014751 OVCDSSHSILBFBN-UHFFFAOYSA-N	Amodiaquine 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol Amodiachin Amodiaquin Amodiaquina Amodiaquine hydrochloride Amodiaquine usp24 Amodiaquine, ring-closed Amodiaquinum Camoquin Camoquine Flavoquine Hydrochloride, amodiaquine Roussel brand OF amodiaquine hydrochloride amodiaquine
seed.compound:cpd04788 seedM:cpd04788 OVCDSSHSILBFBN-UHFFFAOYSA-O	Amodiaquine Amodiachin Amodiachinum Amodiaquin Camochin Camoquin Camoquinal Camoquine Flavoquine Miaquin amodiaquine
metacyc.compound:CPD-10889 metacycM:CPD-10889 OVCDSSHSILBFBN-UHFFFAOYSA-N	amodiaquine Amodiachin Amodiachinum Amodiaquin Camochin Camoquin Camoquinal Camoquine Flavoquine Miaquin
CHEBI:131327 chebi:131327 OVCDSSHSILBFBN-UHFFFAOYSA-O	amodiaquine amodiaquine cation amodiaquine(1+)
hmdb:HMDB14751 keggC:M_C07626 keggD:M_D02922 seedM:M_cpd04788	secondary/obsolete/fantasy identifier