NP-MRD: Showing NP-Card for n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide (NP0249740)

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Record Information

Version

2.0

Created at

2022-09-07 12:23:33 UTC

Updated at

2022-09-07 12:23:33 UTC

NP-MRD ID

NP0249740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide

Description

N-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamide belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide is found in Pseudoceratina purpurea. N-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamide is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505222D          

 32 33  0  0  0  0            999 V2000
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -8.5239   -1.7244    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3028   -0.3188    1.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9182    0.4130    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3882    0.1646   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9374    0.5368   -1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956   -0.2272   -0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018   -0.0679   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.8502   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    1.0149   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    0.2470    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    0.4104    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.5085   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -0.3800   -0.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.6461    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -1.0137    1.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -0.4968    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -0.0618   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0395   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176    1.2421    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    1.3508    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089    2.9961    0.9972 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.7208    0.2899    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    0.3837    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081    0.7849   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1937   -0.8995   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3373   -2.3864   -0.5084 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -1.0267   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -0.7314    1.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -1.1433    2.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.6732    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -0.8405    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099   -2.1406    1.7418 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337   -2.1213    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6354   -1.8985    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0898   -2.2770    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4231    0.0407    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8481    1.5042    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0256    0.2353    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9335    0.7825   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5470   -0.8832   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5308    0.3245   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8042    1.6302   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    1.4547   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    1.7512   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    0.1478    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2311    1.4682    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.4434   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.5592   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.0690   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.7375   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837    0.9232   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412    2.0812    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567    1.6065   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8345    1.2155   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1727   -0.0360   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976   -1.9571   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -1.8325    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.2992    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
 18 19  2  0
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 22 23  1  0
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 25 26  1  0
 25 27  2  0
 16 28  2  0
 28 29  1  0
 10 30  1  0
 30 31  2  0
 31 32  1  0
 31  7  1  0
 27 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 27 56  1  0
 29 57  1  0
 30 58  1  0
M  END


  Mrv1533004251505222D          

 32 33  0  0  0  0            999 V2000
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  2  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCCOC1=CC=C(CCNC(=O)C(CC2=CC(Br)=C(OC)C(Br)=C2)=NO)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C22H26Br3N3O4/c1-26-7-3-9-32-20-5-4-14(10-16(20)23)6-8-27-22(29)19(28-30)13-15-11-17(24)21(31-2)18(25)12-15/h4-5,10-12,26,30H,3,6-9,13H2,1-2H3,(H,27,29)

> <INCHI_KEY>
XNDOHLCTDCJWHJ-UHFFFAOYSA-N

> <FORMULA>
C22H26Br3N3O4

> <MOLECULAR_WEIGHT>
636.179

> <EXACT_MASS>
632.947345

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
54.91877294793114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.7990275563088383

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.373086522825414

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.164534094751703

> <JCHEM_PKA_STRONGEST_BASIC>
10.103321216293118

> <JCHEM_POLAR_SURFACE_AREA>
92.18

> <JCHEM_REFRACTIVITY>
136.00440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.002 -18.480   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.339 -21.560   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      24.006 -23.100   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      22.673 -23.870   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0      30.675 -20.790   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      30.675 -23.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0      28.007 -25.410   0.000  0.00  0.00          Br+0
HETATM   29  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0      13.337 -21.560   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20                                                       
CONECT   30   10   31                                                       
CONECT   31   30    7   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆Br₃N₃O₄

Average Mass

636.1790 Da

Monoisotopic Mass

632.94734 Da

IUPAC Name

N-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamide

Traditional Name

N-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanamide

CAS Registry Number

Not Available

SMILES

CNCCCOC1=CC=C(CCNC(=O)C(CC2=CC(Br)=C(OC)C(Br)=C2)=NO)C=C1Br

InChI Identifier

InChI=1S/C22H26Br3N3O4/c1-26-7-3-9-32-20-5-4-14(10-16(20)23)6-8-27-22(29)19(28-30)13-15-11-17(24)21(31-2)18(25)12-15/h4-5,10-12,26,30H,3,6-9,13H2,1-2H3,(H,27,29)

InChI Key

XNDOHLCTDCJWHJ-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Ketoxime
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Oxime
Secondary amine
Carboxylic acid derivative
Ether
Secondary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organohalogen compound
Amine
Organic nitrogen compound
Organobromide
Organonitrogen 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	4.41	ALOGPS
logP	3.8	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	10.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.18 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	136 m³·mol⁻¹	ChemAxon
Polarizability	54.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73837773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide (NP0249740)

MOL for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

3D MOL for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

3D SDF for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

3D-SDF for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

PDB for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

3D PDB for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

SMILES for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

INCHI for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

Structure for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)

3D Structure for NP0249740 (n-(2-{3-bromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-3-(3,5-dibromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanamide)