NP-MRD: Showing NP-Card for n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine (NP0194833)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 12:34:53 UTC

Updated at

2022-09-04 12:34:53 UTC

NP-MRD ID

NP0194833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine

Description

N-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4,5-dihydro-1H-imidazol-4-yl}propyl)guanidine belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine is found in Axinella damicornis. N-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4,5-dihydro-1H-imidazol-4-yl}propyl)guanidine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241518202D          

 25 26  0  0  0  0            999 V2000
   -4.6167    5.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    6.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    7.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    6.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    6.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    5.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    6.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    7.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    6.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    5.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    5.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    5.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    4.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    5.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    4.8284    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.9431    1.8929    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    2.1840    0.5528 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    1.5237   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    1.9636   -1.3370 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.4588    0.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -0.7334    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -1.6470    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -1.0769   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.7420    0.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9383   -1.9471    0.8704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -1.9806    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -2.7880    1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -0.9769   -0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.6589   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -0.2574    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    0.0845   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    0.5121    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    0.8320    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426    0.7530   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4331    1.0694   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688    1.5078   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628    0.3305   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344    0.1880   -3.5219 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515   -0.0038   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -0.2973   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    0.5234   -1.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759    2.9313   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    1.3155   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    0.5470    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -0.3974    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221   -1.3316    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902   -2.6074    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -1.9521   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.1550   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -1.8884   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -0.0247    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -2.6237    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.7584   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -0.1715    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0313    0.5837    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3508    1.1658    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1222    2.5722    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3111    0.9496    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4111    1.4650   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822   -0.3342   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  9 25  1  0
 25 26  2  0
 16 24  1  0
 24 22  2  0
 22 23  1  0
 22 19  1  0
 25 13  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 18 41  1  0
 17 40  1  0
 15 39  1  0
 14 38  1  0
 10 37  1  0
  9 36  1  1
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 29  1  0
  4 27  1  0
  4 28  1  0
  2  1  1  0
 24 45  1  0
M  END


  Mrv1533004241518202D          

 25 26  0  0  0  0            999 V2000
   -4.6167    5.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    6.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    7.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    6.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    6.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    5.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    6.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    7.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    6.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    5.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    5.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    4.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582    5.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    4.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553    5.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    5.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    4.8284    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=CN2C(=O)NC(CCCNC(N)=N)C2=O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C16H20BrN5O3/c1-25-13-5-4-10(9-11(13)17)6-8-22-14(23)12(21-16(22)24)3-2-7-20-15(18)19/h4-6,8-9,12H,2-3,7H2,1H3,(H,21,24)(H4,18,19,20)

> <INCHI_KEY>
IDTXABBXFKJBKU-UHFFFAOYSA-N

> <FORMULA>
C16H20BrN5O3

> <MOLECULAR_WEIGHT>
410.272

> <EXACT_MASS>
409.074953

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.08449716773683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-yl}propyl)guanidine

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.051446590772778

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.887836918932376

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.856515091598798

> <JCHEM_PKA_STRONGEST_BASIC>
12.166559484995974

> <JCHEM_POLAR_SURFACE_AREA>
120.53999999999999

> <JCHEM_REFRACTIVITY>
107.40920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-yl}propyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.618  10.098   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.991  11.505   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.460  11.666   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.834  13.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.302  13.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.397  11.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.865  12.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.960  10.903   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.572  11.064   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.342  12.397   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.715  13.804   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.848  12.077   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.009  10.546   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.343   9.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.676  10.546   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.010   9.776   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.344  10.546   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.677   9.776   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      11.011  10.546   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       9.677   8.236   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.602   9.919   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.282   8.413   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.023  10.581   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.555  10.420   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      -6.181   9.013   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13    9   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₀BrN₅O₃

Average Mass

410.2720 Da

Monoisotopic Mass

409.07495 Da

IUPAC Name

N-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-yl}propyl)guanidine

Traditional Name

N-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-yl}propyl)guanidine

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=CN2C(=O)NC(CCCNC(N)=N)C2=O)C=C1Br

InChI Identifier

InChI=1S/C16H20BrN5O3/c1-25-13-5-4-10(9-11(13)17)6-8-22-14(23)12(21-16(22)24)3-2-7-20-15(18)19/h4-6,8-9,12H,2-3,7H2,1H3,(H,21,24)(H4,18,19,20)

InChI Key

IDTXABBXFKJBKU-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
Axinella damicornis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
N-acyl urea
Halobenzene
Bromobenzene
Ureide
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Dicarboximide
Guanidine
Carbonic acid derivative
Urea
Azacycle
Carboximidamide
Carboxylic acid derivative
Ether
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organobromide
Organohalogen compound
Imine
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	0.78	ALOGPS
logP	-0.051	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.86	ChemAxon
pKa (Strongest Basic)	12.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.41 m³·mol⁻¹	ChemAxon
Polarizability	39.08 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

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

75034357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine (NP0194833)

MOL for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

3D MOL for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

3D SDF for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

3D-SDF for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

PDB for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

3D PDB for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

SMILES for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

INCHI for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

Structure for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)

3D Structure for NP0194833 (n-(3-{1-[2-(3-bromo-4-methoxyphenyl)ethenyl]-2-hydroxy-5-oxo-4h-imidazol-4-yl}propyl)guanidine)