NP-MRD: Showing NP-Card for n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid (NP0328458)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 11:56:49 UTC

Updated at

2022-09-12 11:56:50 UTC

NP-MRD ID

NP0328458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid

Description

N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid is found in Pseudoceratina purpurea. N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    8.0132    3.0587   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9646    1.6519    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    1.0351    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    0.6941   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8457    1.0691   -2.6797 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.0699   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.2235    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.8703    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -1.2304   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -1.8754   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -2.1952   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -2.1364    0.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -2.7752    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -1.9259    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117   -2.6807    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.8717   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -0.5705    0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311    0.1190   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975    1.4816    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    2.3948    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    3.6908    0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    0.1423    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    0.7487    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556    1.2258    2.9706 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.8463    3.4529    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    3.3571   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    3.5220    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -0.1840   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.0468    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -1.0541   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -1.9063    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -3.7726    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -3.0030    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.6655   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -0.9853    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -2.8933    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -3.6163   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537   -1.6992   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -2.3977   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.7018    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447   -0.4757   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262    0.2378   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6937    1.9463   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683    1.4773    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    2.5528   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165    2.0064    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    4.2754   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067    3.6285    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424   -0.0815    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
M  END


  Mrv1533004241504282D          

 24 24  0  0  0  0            999 V2000
   -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 O   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
   -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 Br  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
   -0.7145    3.7125    0.0000 C   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
    0.7145    3.7125    0.0000 C   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
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 N   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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C=C(C=CC(=O)NCCCCNCCCN)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C17H25Br2N3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-3-2-8-21-9-4-7-20/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23)

> <INCHI_KEY>
BLVNHVOZLUNYRJ-UHFFFAOYSA-N

> <FORMULA>
C17H25Br2N3O2

> <MOLECULAR_WEIGHT>
463.214

> <EXACT_MASS>
461.031353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.86344126302993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.4085486223333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.125742197798605

> <JCHEM_PKA_STRONGEST_BASIC>
10.589223242285177

> <JCHEM_POLAR_SURFACE_AREA>
76.38

> <JCHEM_REFRACTIVITY>
106.5372

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

> <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      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -5.335   7.700   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.669   7.700   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      16.004   7.700   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -2.667   3.080   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22    7   23                                                       
CONECT   23   22    3   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₁₇H₂₅Br₂N₃O₂

Average Mass

463.2140 Da

Monoisotopic Mass

461.03135 Da

IUPAC Name

N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

Traditional Name

N-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C=C(C=CC(=O)NCCCCNCCCN)C=C1Br

InChI Identifier

InChI=1S/C17H25Br2N3O2/c1-24-17-14(18)11-13(12-15(17)19)5-6-16(23)22-10-3-2-8-21-9-4-7-20/h5-6,11-12,21H,2-4,7-10,20H2,1H3,(H,22,23)

InChI Key

BLVNHVOZLUNYRJ-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 cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Bromobenzene
Halobenzene
Benzenoid
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Hydrocarbon derivative
Primary aliphatic amine
Organic oxygen compound
Organohalogen compound
Organobromide
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Primary amine
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	2.68	ALOGPS
logP	2.41	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	10.59	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	76.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.54 m³·mol⁻¹	ChemAxon
Polarizability	43.86 Å³	ChemAxon
Number of Rings	1	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

73837080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid (NP0328458)

MOL for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

3D MOL for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

3D SDF for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

3D-SDF for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

PDB for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

3D PDB for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

SMILES for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

INCHI for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

Structure for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)

3D Structure for NP0328458 (n-{4-[(3-aminopropyl)amino]butyl}-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enimidic acid)