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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:28:53 UTC

Update Date

2021-09-26 23:15:53 UTC

HMDB ID

HMDB0258753

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one

Description

CGP 12177, also known as CGP 12177A, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review a significant number of articles have been published on CGP 12177. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(3-tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0259704
     RDKit          3D
4-[(2S)-3-(Tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.2832   -1.6148    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.3424    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.7672    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -0.6004   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -0.2323   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.1107   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    1.2013   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    2.2134   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.3257   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.4141   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.4001   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.2923   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.3047   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    0.4283   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.4696    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -1.4097    1.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -2.0059    1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -2.9442    2.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -1.4584    1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.4816    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.4689    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -1.6962    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -1.5003    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    0.7718    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.7510    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    0.6590    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    0.3402   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -1.4266   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165   -0.8910    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -0.2222   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.9790   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -0.1156   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.4158    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.0165   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.1814   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.3894   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.0150   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    2.0186   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    0.4394   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -1.6718    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.7037    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 11  1  0
 20 15  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
M  END


  Mrv1652309112122292D          

 20 21  0  0  0  0            999 V2000
    6.1368    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258753

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)COC1=CC=CC2=C1NC(=O)N2

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
UMQUQWCJKFOUGV-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O3

> <MOLECULAR_WEIGHT>
279.34

> <EXACT_MASS>
279.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.331960664910383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.0469593700000002

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.092026723415074

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.145284266071771

> <JCHEM_PKA_STRONGEST_BASIC>
9.757752214255401

> <JCHEM_POLAR_SURFACE_AREA>
82.62

> <JCHEM_REFRACTIVITY>
78.9505

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-1,3-benzodiazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259704
     RDKit          3D
4-[(2S)-3-(Tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.2832   -1.6148    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.3424    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.7672    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -0.6004   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -0.2323   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.1107   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    1.2013   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    2.2134   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.3257   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.4141   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.4001   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.2923   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.3047   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    0.4283   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.4696    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -1.4097    1.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -2.0059    1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -2.9442    2.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -1.4584    1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.4816    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.4689    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -1.6962    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -1.5003    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    0.7718    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.7510    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    0.6590    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    0.3402   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -1.4266   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165   -0.8910    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -0.2222   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.9790   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -0.1156   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.4158    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.0165   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.1814   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.3894   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.0150   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    2.0186   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    0.4394   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -1.6718    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.7037    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 11  1  0
 20 15  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      11.455  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.352  10.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.892   7.906   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.788   8.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       6.121   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14                                                       
CONECT   20    7                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0258753
HETATM    1  C1  UNL     1       2.183   1.411   0.862  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.022   0.382   0.135  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.942  -0.242   1.167  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.909   1.129  -0.846  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.195  -0.580  -0.520  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.389  -1.357   0.379  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.543  -2.361  -0.421  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.205  -3.087   0.453  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.172  -1.635  -1.504  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.088  -0.702  -1.207  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.239  -0.474  -0.631  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.022  -1.417  -0.021  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.239  -1.107   0.573  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.705   0.183   0.567  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.949   1.160  -0.036  1.00  0.00           C  
HETATM   16  N2  UNL     1      -4.140   2.500  -0.201  1.00  0.00           N  
HETATM   17  C13 UNL     1      -3.085   3.000  -0.870  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.923   4.201  -1.199  1.00  0.00           O  
HETATM   19  N3  UNL     1      -2.251   1.960  -1.111  1.00  0.00           N  
HETATM   20  C14 UNL     1      -2.756   0.833  -0.613  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.876   2.245   1.168  1.00  0.00           H  
HETATM   22  H2  UNL     1       1.650   1.007   1.730  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.491   1.853   0.102  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.424  -0.213   2.142  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.876   0.355   1.225  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.253  -1.263   0.859  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.368   2.026  -1.224  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.787   1.523  -0.273  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.304   0.481  -1.645  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.668  -1.136  -1.250  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.714  -0.690   0.952  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.063  -1.950   1.015  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.323  -3.052  -0.865  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.596  -2.490   1.137  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.628  -1.286  -2.234  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.687  -2.450  -2.117  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.738  -2.451   0.018  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.854  -1.872   1.058  1.00  0.00           H  
HETATM   39  H19 UNL     1      -5.642   0.480   1.013  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.967   3.040   0.136  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.353   2.049  -1.613  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    5
CONECT    3   24   25   26
CONECT    4   27   28   29
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34
CONECT    9   10   35   36
CONECT   10   11
CONECT   11   12   12   20
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   20   20
CONECT   16   17   40
CONECT   17   18   18   19
CONECT   19   20   41
END

HMDB0259704
     RDKit          3D
4-[(2S)-3-(Tert-butylamino)-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
 41 42  0  0  0  0  0  0  0  0999 V2000
   -3.2832   -1.6148    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6286   -0.3424    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618    0.7672    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -0.6004   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -0.2323   -1.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.1107   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    1.2013   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214    2.2134   -1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.3257   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.4141   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    0.4001   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.2923   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.3047   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359    0.4283   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -0.4696    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483   -1.4097    1.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297   -2.0059    1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395   -2.9442    2.5430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -1.4584    1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -0.4816    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.4689    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552   -1.6962    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -1.5003    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    0.7718    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.7510    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    0.6590    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4993    0.3402   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -1.4266   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7165   -0.8910    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -0.2222   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.9790   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -0.1156   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380    1.4158    0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.0165   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    1.1814   -1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    2.3894   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.0150   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    2.0186   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    0.4394   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -1.6718    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -1.7037    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 11  1  0
 20 15  2  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one	ChEBI
CGP 12177a	ChEBI
CGP-12177	ChEBI
4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one hydrochloride, (+-)-isomer	MeSH
4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one, (+-)-isomer	MeSH
4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one, (R)-isomer	MeSH
4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one, (S)-isomer	MeSH
4-(3-Tert-butylamino-2-hydroxypropoxy)benzimidazol-2-one, 2-(11)C-labeled	MeSH
TBHPBO	MeSH

Chemical Formula

C₁₄H₂₁N₃O₃

Average Molecular Weight

279.34

Monoisotopic Molecular Weight

279.158291548

IUPAC Name

4-[3-(tert-butylamino)-2-hydroxypropoxy]-2,3-dihydro-1H-1,3-benzodiazol-2-one

Traditional Name

4-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-1,3-benzodiazol-2-one

CAS Registry Number

Not Available

SMILES

CC(C)(C)NCC(O)COC1=CC=CC2=C1NC(=O)N2

InChI Identifier

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)

InChI Key

UMQUQWCJKFOUGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Alkyl aryl ether
Benzenoid
Azole
Imidazole
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Urea
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:73288 )
secondary alcohol (CHEBI:73288 )
secondary amino compound (CHEBI:73288 )
benzimidazoles (CHEBI:73288 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.51	ALOGPS
logP	1.05	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	82.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.95 m³·mol⁻¹	ChemAxon
Polarizability	30.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.913	30932474
DeepCCS	[M-H]-	160.555	30932474
DeepCCS	[M-2H]-	193.466	30932474
DeepCCS	[M+Na]+	169.006	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	162.3	32859911
AllCCS	[M+NH4]+	168.4	32859911
AllCCS	[M+Na]+	169.2	32859911
AllCCS	[M-H]-	168.6	32859911
AllCCS	[M+Na-2H]-	168.8	32859911
AllCCS	[M+HCOO]-	169.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,1TMS,isomer #3	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2	2497.6	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,1TMS,isomer #3	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2	2444.4	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,1TMS,isomer #3	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2	3211.8	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2651.8	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2631.9	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	3080.9	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2403.5	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2490.6	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2885.5	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)O[Si](C)(C)C	2424.7	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)O[Si](C)(C)C	2503.4	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)O[Si](C)(C)C	2883.2	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)[Si](C)(C)C	2598.0	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)[Si](C)(C)C	2651.9	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)[Si](C)(C)C	3025.5	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #5	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)[Si](C)(C)C	2607.8	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #5	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)[Si](C)(C)C	2668.0	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #5	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)[Si](C)(C)C	3024.5	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #6	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2541.4	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #6	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2468.8	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TMS,isomer #6	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2913.1	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2663.4	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2651.1	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2812.8	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #2	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2674.9	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #2	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2652.8	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #2	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)[NH]2)O[Si](C)(C)C)[Si](C)(C)C	2803.3	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2501.2	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2540.2	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2658.2	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)[Si](C)(C)C	2672.4	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)[Si](C)(C)C	2684.5	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)[Si](C)(C)C	2795.2	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,4TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2745.1	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,4TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2690.9	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,4TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2609.8	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3145.3	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3071.4	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.4	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2823.0	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2929.8	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3028.2	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)O[Si](C)(C)C(C)(C)C	2825.5	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)O[Si](C)(C)C(C)(C)C	2931.9	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)O[Si](C)(C)C(C)(C)C	3022.2	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.3	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3058.2	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3125.6	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #5	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)[Si](C)(C)C(C)(C)C	3082.6	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #5	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)[Si](C)(C)C(C)(C)C	3070.4	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #5	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)[Si](C)(C)C(C)(C)C	3119.4	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #6	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2921.3	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #6	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2906.8	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,2TBDMS,isomer #6	CC(C)(C)NCC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3026.0	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3298.9	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3256.8	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1[NH]C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3045.0	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #2	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3307.4	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #2	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3254.3	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #2	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)[NH]2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3033.5	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3034.4	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3127.6	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #3	CC(C)(C)NCC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2918.0	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.7	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.2	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,3TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2996.0	Standard polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,4TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3494.8	Semi standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,4TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3404.8	Standard non polar	33892256
4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,4TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=CC2=C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9730000000-7d28dc3ba918a955141d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2586

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2687

PDB ID

Not Available

ChEBI ID

73288

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one (HMDB0258753)

MOL for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

3D MOL for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

3D SDF for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

3D-SDF for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

PDB for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

3D PDB for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

SMILES for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

INCHI for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

Structure for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

3D Structure for HMDB0258753 (4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra