NP-MRD: Showing NP-Card for 3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide (NP0291586)

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Record Information

Version

2.0

Created at

2022-09-09 22:44:20 UTC

Updated at

2022-09-09 22:44:21 UTC

NP-MRD ID

NP0291586

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide

Description

3-[4-(3-Aminopropoxy)-3,5-dibromophenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]propanamide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide is found in Pseudoceratina purpurea. 3-[4-(3-Aminopropoxy)-3,5-dibromophenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]propanamide is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517592D          

 28 29  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    4.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Br  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
   -8.6867   -3.6328    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3928   -2.8766   -0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2904   -2.2001   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8393   -1.2120   -0.8273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690   -0.7422   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -1.4832    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -1.3734    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -0.3012    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.5336    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.3077   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    1.3153    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    0.0505   -1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367    0.8776   -2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    0.9134   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   -0.0857   -2.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -0.0635   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4505   -1.4833   -1.6246 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    0.9886   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    0.9709    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    0.3628    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    0.4588    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113    1.8960    1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684    2.0366    2.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.0029   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    3.4726    0.7127 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    1.9594   -1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -0.9816   -2.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -1.2782   -3.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173   -2.3678    0.9477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3383   -0.8694   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836    0.0605   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -1.1371    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -2.3666    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.6670    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -0.2852    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -1.3679   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    1.9142   -2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.4383   -3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.9329   -2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    0.9131    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.6843    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -0.0320    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416   -0.0968    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900    2.3912    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.3328    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    1.1277    2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707    2.7740    3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    2.8022   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -1.5599   -4.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5166   -3.0870    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 27  2  0
 27 28  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 29  1  0
 14 26  1  0
 26 24  2  0
 24 25  1  0
 24 18  1  0
 29  6  1  0
 23 46  1  0
 23 47  1  0
 22 44  1  0
 22 45  1  0
 21 42  1  0
 21 43  1  0
 20 40  1  0
 20 41  1  0
 15 39  1  0
 13 37  1  0
 13 38  1  0
 28 49  1  0
  9 36  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  5 31  1  0
  4 30  1  0
  2  1  1  0
 29 50  1  0
 26 48  1  0
M  END


  Mrv1533004151517592D          

 28 29  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    4.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Br  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCOC1=C(Br)C=C(CC(=NO)C(=O)NCCC2=CNC(=N)N2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C17H22Br2N6O3/c18-12-6-10(7-13(19)15(12)28-5-1-3-20)8-14(25-27)16(26)22-4-2-11-9-23-17(21)24-11/h6-7,9,27H,1-5,8,20H2,(H,22,26)(H3,21,23,24)

> <INCHI_KEY>
VZDKEGKTDBWXJY-UHFFFAOYSA-N

> <FORMULA>
C17H22Br2N6O3

> <MOLECULAR_WEIGHT>
518.21

> <EXACT_MASS>
516.012015

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41103977263641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]propanamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.14286212175445254

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.526140389059247

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.324060387241931

> <JCHEM_PKA_STRONGEST_BASIC>
9.939422666543644

> <JCHEM_POLAR_SURFACE_AREA>
144.85

> <JCHEM_REFRACTIVITY>
124.55969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  N   UNK     0      -9.336  -2.310   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0      -6.668   5.390   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.667   7.700   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.496   9.232   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.002   9.552   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.772   8.218   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.304   8.057   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.742   7.074   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0      -4.001   0.770   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   20                                                       
CONECT   26   10   27                                                       
CONECT   27   26    6   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂Br₂N₆O₃

Average Mass

518.2100 Da

Monoisotopic Mass

516.01202 Da

IUPAC Name

3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]propanamide

Traditional Name

3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide

CAS Registry Number

Not Available

SMILES

NCCCOC1=C(Br)C=C(CC(=NO)C(=O)NCCC2=CNC(=N)N2)C=C1Br

InChI Identifier

InChI=1S/C17H22Br2N6O3/c18-12-6-10(7-13(19)15(12)28-5-1-3-20)8-14(25-27)16(26)22-4-2-11-9-23-17(21)24-11/h6-7,9,27H,1-5,8,20H2,(H,22,26)(H3,21,23,24)

InChI Key

VZDKEGKTDBWXJY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoceratina purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Bromobenzene
Fatty amide
Aminoimidazole
Aryl bromide
Monocyclic benzene moiety
Fatty acyl
Aryl halide
Imidazole
Azole
Ketoxime
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Oxime
Carboxylic acid derivative
Ether
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Primary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organobromide
Organohalogen compound
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.72	ALOGPS
logP	0.14	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.32	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	144.85 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.56 m³·mol⁻¹	ChemAxon
Polarizability	45.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23426997

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide (NP0291586)

MOL for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

3D MOL for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

3D SDF for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

3D-SDF for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

PDB for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

3D PDB for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

SMILES for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

INCHI for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

Structure for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)

3D Structure for NP0291586 (3-[4-(3-aminopropoxy)-3,5-dibromophenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanamide)