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Showing NP-Card for 2,3-dimethoxybenzamide (NP0331203)

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Record Information
Version1.0
Created at2022-12-13 17:53:02 UTC
Updated at2024-04-19 09:32:44 UTC
NP-MRD IDNP0331203
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-dimethoxybenzamide
Description2,3-Dimethoxybenzamide belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. It was first documented in 2014 (PMID: 24602412). Based on a literature review a significant number of articles have been published on 2,3-Dimethoxybenzamide (PMID: 36063377) (PMID: 35216115) (PMID: 26702785) (PMID: 24306445).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331203 (2,3-dimethoxybenzamide)


  Mrv1652312132218532D          

 13 13  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for NP0331203 (2,3-dimethoxybenzamide)

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3D SDF for NP0331203 (2,3-dimethoxybenzamide)

  Mrv1652312132218532D          

 13 13  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC(C(N)=O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H2,10,11)

> <INCHI_KEY>
SDYIZAANGZBOSO-UHFFFAOYSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.191

> <EXACT_MASS>
181.073893218

$$$$

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3D-SDF for NP0331203 (2,3-dimethoxybenzamide)
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PDB for NP0331203 (2,3-dimethoxybenzamide)
HEADER    PROTEIN                                 13-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-22         0                                  
HETATM    1  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    4    8   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0331203 (2,3-dimethoxybenzamide)
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SMILES for NP0331203 (2,3-dimethoxybenzamide)
COC1=CC=CC(C(N)=O)=C1OC
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INCHI for NP0331203 (2,3-dimethoxybenzamide)
InChI=1S/C9H11NO3/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H2,10,11)
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SynonymsNot Available
Chemical FormulaC9H11NO3
Average Mass181.1910 Da
Monoisotopic Mass181.07389 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(C(N)=O)=C1OC
InChI Identifier
InChI=1S/C9H11NO3/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3,(H2,10,11)
InChI KeySDYIZAANGZBOSO-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)ravishankar@niist.res.inNot AvailableNot Available2022-12-13View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassMethoxybenzenes  
Direct ParentDimethoxybenzenes  
Alternative Parents
Substituents
  • O-dimethoxybenzene
    • 

  • Dimethoxybenzene
    • 

  • Benzamide
    • 

  • Benzoic acid or derivatives
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Benzoyl
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID190830  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound220089  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cakmak S, Aycan T, Ozturk F, Veyisoglu A: Design, synthesis and spectroscopic and structural characterization of novel N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology. Acta Crystallogr C Struct Chem. 2022 Sep 1;78(Pt 9):493-506. doi:  10.1107/S2053229622008257. Epub 2022 Aug 26. [PubMed:36063377  ] 
  2. Moldovean SN, Timaru DG, Chis V: All-Atom Molecular Dynamics Investigations on the Interactions between D2 Subunit Dopamine Receptors and Three (11)C-Labeled Radiopharmaceutical Ligands. Int J Mol Sci. 2022 Feb 11;23(4):2005. doi: 10.3390/ijms23042005. [PubMed:35216115  ] 
  3. Makvandi M, Lieberman BP, LeGeyt B, Hou C, Mankoff DA, Mach RH, Pryma DA: The pre-clinical characterization of an alpha-emitting sigma-2 receptor targeted radiotherapeutic. Nucl Med Biol. 2016 Jan;43(1):35-41. doi: 10.1016/j.nucmedbio.2015.10.001. Epub  2015 Oct 22. [PubMed:26702785  ] 
  4. Pandey S, Venugopal A, Kant R, Coleman R, Mukherjee J: (1)(2)(4)I-Epidepride: a PET radiotracer for extended imaging of dopamine D2/D3 receptors. Nucl Med Biol. 2014 May-Jun;41(5):426-31. doi: 10.1016/j.nucmedbio.2014.01.011.  Epub 2014 Jan 31. [PubMed:24602412  ] 
  5. Ashford ME, Nguyen VH, Greguric I, Pham TQ, Keller PA, Katsifis A: Synthesis and in vitro evaluation of tetrahydroisoquinolines with pendent aromatics as sigma-2 (sigma2) selective ligands. Org Biomol Chem. 2014 Feb 7;12(5):783-94. doi: 10.1039/c3ob42254b. Epub 2013 Dec  5. [PubMed:24306445  ]