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

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CGP 12177

	Properties	Image
MNX_ID	MNXM153388
reference	chebi:73288
formula	C₁₄H₂₁N₃O₃
global charge	0
mol weight	279.34
InChIKey	UMQUQWCJKFOUGV-UHFFFAOYSA-N
InChI	InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
SMILES	CC(C)(C)NCC(O)COC1=CC=CC2=C1NC(=O)N2

MNX internals

InChI (mnx)	InChI=1/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)/t9?
SMILES (mnx)	[CH3:1][C:14]([CH3:2])([CH3:3])[NH:15][CH2:7][CH:9]([CH2:8][O:20][C:11]1=[CH:6][CH:4]=[CH:5][C:10]2=[C:12]1[NH:17][C:13]([OH:19])=[N:16]2)[OH:18]

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:73288 chebi:73288 UMQUQWCJKFOUGV-UHFFFAOYSA-N	CGP 12177 4-(3-tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-2H-benzimidazol-2-one Cgp 12177A Cgp-12177
hmdb:HMDB0258753 UMQUQWCJKFOUGV-UHFFFAOYSA-N	4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one 4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one 4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one hydrochloride, (+-)-isomer 4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one, (+-)-isomer 4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one, (R)-isomer 4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one, (S)-isomer 4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one, 2-(11)C-labeled 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-1,3-benzodiazol-2-one 4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one CGP 12177a CGP-12177 TBHPBO