NP-MRD: Showing NP-Card for n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine (NP0279980)

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Record Information

Version

2.0

Created at

2022-09-09 05:33:51 UTC

Updated at

2022-09-09 05:33:51 UTC

NP-MRD ID

NP0279980

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine

Description

N-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. N-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261516522D          

 28 30  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -3.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -1.9840    3.6573   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    3.5489   -1.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    2.7916   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.7349   -2.8045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    2.0607   -0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    0.7592   -0.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1517    0.0732    0.5552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6203   -0.1477    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.8715   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -1.0899   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -0.6001    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.8293    0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    0.1236    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    0.6385    2.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135    0.3419    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.1062    0.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4264   -1.6569    1.4117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.7787    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -3.7314    0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -2.9758    1.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -2.2966    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -0.3636   -0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8587    0.0011   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.5715    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.9057    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109    0.6784    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    1.0186    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    0.1072   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636   -0.1361   -2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -0.2185   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    2.6911   -3.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    2.7371   -3.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.4842    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.7516   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    0.6735    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.2606   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832   -1.6677   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370   -0.4851    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.1751    3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.9235    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -1.9353   -0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -1.2675    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -3.7976   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -4.3896    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -0.8218   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.7490    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    1.3525    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694    1.4385    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311    0.1050   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -0.6659   -2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 22  6  1  0
 30 23  1  0
 15  8  1  0
  4 31  1  0
  4 32  1  0
  2  1  1  0
  5 33  1  0
  6 34  1  6
  7 35  1  1
 16 41  1  6
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 21  1  0
 22 45  1  6
 24 46  1  0
 25 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
M  END


  Mrv1533004261516522D          

 28 30  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -3.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279980

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=N)NC1C(C(NC(N)=N)C1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O4/c19-17(20)23-15-13(7-1-3-9(25)11(27)5-7)16(24-18(21)22)14(15)8-2-4-10(26)12(28)6-8/h1-6,13-16,25-28H,(H4,19,20,23)(H4,21,22,24)

> <INCHI_KEY>
NYOYWIICDNSMQT-UHFFFAOYSA-N

> <FORMULA>
C18H22N6O4

> <MOLECULAR_WEIGHT>
386.412

> <EXACT_MASS>
386.170253212

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.922143042846734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.690814051137674

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.527029662166427

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.929634686743913

> <JCHEM_PKA_STRONGEST_BASIC>
13.295737849376865

> <JCHEM_POLAR_SURFACE_AREA>
204.71999999999997

> <JCHEM_REFRACTIVITY>
123.34639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.423  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -4.488   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -6.028   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -6.798   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -6.028   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       2.667  -8.338   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.245  -3.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.295  -3.399   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.065  -4.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.605  -4.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.375  -3.399   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.915  -3.399   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.605  -2.065   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.375  -0.732   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.065  -2.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.963  -3.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.733  -2.065   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.273  -2.065   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.043  -3.399   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.583  -3.399   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.273  -4.733   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.043  -6.066   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.733  -4.733   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7    5   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    6   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
4,4'-(2a,4b-Diguanidinocyclobutane-1a,3b-diyl)bispyrocatechol	Generator
4,4'-(2Α,4β-diguanidinocyclobutane-1α,3β-diyl)bispyrocatechol	Generator

Chemical Formula

C₁₈H₂₂N₆O₄

Average Mass

386.4120 Da

Monoisotopic Mass

386.17025 Da

IUPAC Name

N-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine

Traditional Name

N-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine

CAS Registry Number

Not Available

SMILES

NC(=N)NC1C(C(NC(N)=N)C1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H22N6O4/c19-17(20)23-15-13(7-1-3-9(25)11(27)5-7)16(24-18(21)22)14(15)8-2-4-10(26)12(28)6-8/h1-6,13-16,25-28H,(H4,19,20,23)(H4,21,22,24)

InChI Key

NYOYWIICDNSMQT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.06	ALOGPS
logP	-0.69	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	13.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	204.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.35 m³·mol⁻¹	ChemAxon
Polarizability	38.92 Å³	ChemAxon
Number of Rings	3	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

24857943

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-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine (NP0279980)

MOL for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

3D MOL for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

3D SDF for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

3D-SDF for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

PDB for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

3D PDB for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

SMILES for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

INCHI for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

Structure for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)

3D Structure for NP0279980 (n-[3-carbamimidamido-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine)