NP-MRD: Showing NP-Card for 3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide (NP0324184)

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Record Information

Version

2.0

Created at

2022-09-12 04:06:08 UTC

Updated at

2022-09-12 04:06:08 UTC

NP-MRD ID

NP0324184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide

Description

3-(3-Bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide is found in Amathia convoluta. Based on a literature review very few articles have been published on 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206062D          

 30 31  0  0  0  0            999 V2000
    7.6164    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   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
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.3645    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.9355    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    1.2079    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
  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    7.8883   -2.0547   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812   -0.8490    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228   -0.6534    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362   -1.6128    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -1.3992    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216   -0.2293    0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.0171    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.7727   -0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0071    1.3895    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    1.9523    1.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    1.4702   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    0.8737   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    2.2563    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.5439    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    0.3869    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    0.6056    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829   -0.4161   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2560   -0.2324   -0.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386    1.0599   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241   -1.7337   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6065   -3.1467   -0.8754 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680   -1.9635    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -0.9123    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -1.3244    1.6028 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    0.1465   -1.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -1.1540   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.2734   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    0.7189    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5806    0.5224    1.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    1.8818    1.7091 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -2.2073   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -2.9415    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -1.9955   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -2.5482   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -2.1905   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    0.5053    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   -0.9893    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    1.6588   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.1843   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    1.0420   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    1.3918   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    3.0834    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    2.8212   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    2.2801    1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    1.1842    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    1.6251    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185    1.7707   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9295    1.4327    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431    1.0433   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -2.9713    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -1.5624   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -1.9100   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -1.2588   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -0.6712   -2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.8022   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.9379   -2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8810    1.6618    1.7252 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
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 25  1  0
 25 26  1  0
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  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 29  3  1  0
 23 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  6
 26 51  1  0
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 27 54  1  0
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 12 41  1  0
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 14 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 22 50  1  0
 28 57  1  0
M  END


  Mrv1652309122206062D          

 30 31  0  0  0  0            999 V2000
    7.6164    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   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
    1.0164   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.3645    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.9355    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1414    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    1.2079    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
  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC(N(C)C)C(=O)N(C)CCC2=CC(OC)=C(Br)C=C2Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C22H27Br3N2O3/c1-26(2)19(11-14-6-7-20(29-4)17(24)10-14)22(28)27(3)9-8-15-12-21(30-5)18(25)13-16(15)23/h6-7,10,12-13,19H,8-9,11H2,1-5H3

> <INCHI_KEY>
IBOWAUDWEABCAW-UHFFFAOYSA-N

> <FORMULA>
C22H27Br3N2O3

> <MOLECULAR_WEIGHT>
607.181

> <EXACT_MASS>
603.957182

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
52.19882800820915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide

> <JCHEM_LOGP>
5.537702568666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.4865006700163965

> <JCHEM_POLAR_SURFACE_AREA>
42.01

> <JCHEM_REFRACTIVITY>
131.9636

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.217   0.921   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.447  -0.413   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.907  -0.413   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.137  -1.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287  -0.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.517  -1.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977  -1.746   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.207  -0.413   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.207  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897  -4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.357  -4.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.413  -5.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.953  -5.747   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.723  -7.081   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.263  -7.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.723  -4.414   0.000  0.00  0.00           C+0
HETATM   21 Br   UNK     0      -4.263  -4.414   0.000  0.00  0.00          Br+0
HETATM   22  C   UNK     0      -1.953  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.413  -3.080   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0       0.357  -1.746   0.000  0.00  0.00          Br+0
HETATM   25  N   UNK     0       7.287  -3.080   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.827  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.517  -4.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.597   0.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.137   0.921   0.000  0.00  0.00           C+0
HETATM   30 Br   UNK     0      11.907   2.255   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   15   24                                                  
CONECT   24   23                                                            
CONECT   25    8   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    6   29                                                       
CONECT   29   28    3   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇Br₃N₂O₃

Average Mass

607.1810 Da

Monoisotopic Mass

603.95718 Da

IUPAC Name

3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide

Traditional Name

3-(3-bromo-4-methoxyphenyl)-N-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-N-methylpropanamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(N(C)C)C(=O)N(C)CCC2=CC(OC)=C(Br)C=C2Br)C=C1Br

InChI Identifier

InChI=1S/C22H27Br3N2O3/c1-26(2)19(11-14-6-7-20(29-4)17(24)10-14)22(28)27(3)9-8-15-12-21(30-5)18(25)13-16(15)23/h6-7,10,12-13,19H,8-9,11H2,1-5H3

InChI Key

IBOWAUDWEABCAW-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
Amathia convoluta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
Amphetamine or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Bromobenzene
Aralkylamine
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Ether
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Amine
Organic nitrogen compound
Organooxygen 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	5.54	ChemAxon
pKa (Strongest Basic)	7.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.01 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	131.96 m³·mol⁻¹	ChemAxon
Polarizability	52.2 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

10475911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21773878

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide (NP0324184)

MOL for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

3D MOL for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

3D SDF for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

3D-SDF for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

PDB for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

3D PDB for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

SMILES for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

INCHI for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

Structure for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)

3D Structure for NP0324184 (3-(3-bromo-4-methoxyphenyl)-n-[2-(2,4-dibromo-5-methoxyphenyl)ethyl]-2-(dimethylamino)-n-methylpropanamide)