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Showing NP-Card for alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide (NP0338198)

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Record Information
Version2.0
Created at2024-09-11 14:17:54 UTC
Updated at2024-09-11 14:17:54 UTC
NP-MRD IDNP0338198
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide
Description Based on a literature review very few articles have been published on alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)


  Mrv2104 05262316502D          

 29 30  0  0  0  0            999 V2000
    0.3587    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.4757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.2385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.6509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -2.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
Download

3D MOL for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

Download
3D SDF for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)

  Mrv2104 05262316502D          

 29 30  0  0  0  0            999 V2000
    0.3587    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.4757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    1.2385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    1.6509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -2.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -2.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=O)C(=N\OC)\C1=CC=CC=C1\C=N\OC(C)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2/h4-13H,1-3H3,(H,24,27)/b25-12+,26-18+

> <INCHI_KEY>
PQHXFGUTAAIHOC-XZZSYSLUNA-N

> <FORMULA>
C20H20F3N3O3

> <MOLECULAR_WEIGHT>
407.393

> <EXACT_MASS>
407.145676005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.408451514888654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-(methoxyimino)-N-methyl-2-{2-[(E)-({1-[3-(trifluoromethyl)phenyl]ethoxy}imino)methyl]phenyl}acetamide

> <JCHEM_LOGP>
4.413500917333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.479947181020052

> <JCHEM_PKA_STRONGEST_BASIC>
2.44904496402066

> <JCHEM_POLAR_SURFACE_AREA>
72.28

> <JCHEM_REFRACTIVITY>
103.17169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(methoxyimino)-N-methyl-2-{2-[(E)-({1-[3-(trifluoromethyl)phenyl]ethoxy}imino)methyl]phenyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)
Download
PDB for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.670   6.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.670   4.621   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   3.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.331   4.621   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.331   6.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   6.928   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.665   3.852   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       5.999   4.621   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       4.665   2.312   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       5.999   3.082   0.000  0.00  0.00           F+0
HETATM   11  C   UNK     0      -0.665   3.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.999   4.621   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.665   2.312   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.999   1.542   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.999   0.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.333  -0.767   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.668  -0.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.999  -0.767   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.999  -2.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.668  -3.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.333  -2.309   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.999  -3.079   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.999  -4.619   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.665  -2.309   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.333  -5.389   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.333  -6.928   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.670  -3.079   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -0.665  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.004  -2.309   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22   27   28                                                  
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   24   29                                                       
CONECT   28   24                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

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3D PDB for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)
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SMILES for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)
CNC(=O)C(=N\OC)\C1=CC=CC=C1\C=N\OC(C)C1=CC=CC(=C1)C(F)(F)F
Download
INCHI for NP0338198 (alpha-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamide)
InChI=1/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2/h4-13H,1-3H3,(H,24,27)/b25-12+,26-18+
Download
View in JSmol
Synonyms
ValueSource
a-(Methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamideGenerator
Α-(methoxyimino)-N-methyl-2-[[[1-[3-(trifluoromethyl)phenyl]ethoxy]imino]methyl]benzeneacetamideGenerator
Chemical FormulaC20H20F3N3O3
Average Mass407.3930 Da
Monoisotopic Mass407.14568 Da
IUPAC Name(2E)-2-(methoxyimino)-N-methyl-2-{2-[(E)-({1-[3-(trifluoromethyl)phenyl]ethoxy}imino)methyl]phenyl}acetamide
Traditional Name(2E)-2-(methoxyimino)-N-methyl-2-{2-[(E)-({1-[3-(trifluoromethyl)phenyl]ethoxy}imino)methyl]phenyl}acetamide
CAS Registry NumberNot Available
SMILES
CNC(=O)C(=N\OC)\C1=CC=CC=C1\C=N\OC(C)C1=CC=CC(=C1)C(F)(F)F
InChI Identifier
InChI=1/C20H20F3N3O3/c1-13(14-8-6-9-16(11-14)20(21,22)23)29-25-12-15-7-4-5-10-17(15)18(26-28-3)19(27)24-2/h4-13H,1-3H3,(H,24,27)/b25-12+,26-18+
InChI KeyPQHXFGUTAAIHOC-XZZSYSLUNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.41ChemAxon
pKa (Strongest Acidic)14.48ChemAxon
pKa (Strongest Basic)2.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.28 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity103.17 m³·mol⁻¹ChemAxon
Polarizability39.41 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available