NP-MRD: Showing NP-Card for 4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one (NP0226953)

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Record Information

Version

2.0

Created at

2022-09-06 06:08:56 UTC

Updated at

2022-09-06 06:08:56 UTC

NP-MRD ID

NP0226953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one

Description

4-(3,4-Dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one 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. 4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one is found in Mesembryanthemum tortuosum. 4-(3,4-Dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    5.7008    0.8946   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    0.2882    0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.1288    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.5479   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.3903   -1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.1958   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876   -0.3697   -0.6866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3538    0.7578   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.7799   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.9174    0.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7890    2.0476    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    1.8108    1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -1.6935   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -2.6873   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150   -2.5610   -2.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -3.3397   -3.4891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -1.3189   -2.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -0.2065   -2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -0.6148    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.4640    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -0.8755    2.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -1.4913    3.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    0.2889   -0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    1.8889   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    1.0982    0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.0117   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.7622   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    1.7006   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.7011    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    1.0285   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -0.1478   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3461    1.2100    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    2.1494   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1065    2.9745    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    0.7500    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    2.2014    2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    2.4566    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.9192    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -3.6682   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.5351   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -1.1652   -3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -0.3467   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    0.8016   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -1.0825    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -0.6935    4.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -2.0511    4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -2.1600    3.1463 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 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  7 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  2  0
 20  3  1  0
 13  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 18 42  1  0
 18 43  1  0
 17 40  1  0
 17 41  1  0
 14 39  1  0
 13 38  1  0
M  END


  Mrv1533004231520182D          

 22 23  0  0  0  0            999 V2000
   -1.0606    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -3.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -4.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -4.1017    0.0000 C   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  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 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  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1(CCN(C)C)CCC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO3/c1-19(2)12-11-18(9-7-15(20)8-10-18)14-5-6-16(21-3)17(13-14)22-4/h5-7,9,13H,8,10-12H2,1-4H3

> <INCHI_KEY>
HLUBCMPIISFQMY-UHFFFAOYSA-N

> <FORMULA>
C18H25NO3

> <MOLECULAR_WEIGHT>
303.402

> <EXACT_MASS>
303.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.24049708927202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.608181994666667

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.457112937947148

> <JCHEM_PKA_STRONGEST_BASIC>
8.925869260115025

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
89.64229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.980   0.721   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.646  -0.049   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.646  -1.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.688  -2.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.688  -3.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.646  -4.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.980  -3.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.980  -2.359   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.313  -1.589   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.313  -0.049   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.646  -6.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.163  -5.942   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.153  -7.122   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.669  -6.854   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.659  -8.034   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.196  -5.407   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.870  -5.942   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.860  -7.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -8.569   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.324  -9.749   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.183  -8.836   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.173  -7.657   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   17   22                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   11                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅NO₃

Average Mass

303.4020 Da

Monoisotopic Mass

303.18344 Da

IUPAC Name

4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one

Traditional Name

4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1(CCN(C)C)CCC(=O)C=C1

InChI Identifier

InChI=1S/C18H25NO3/c1-19(2)12-11-18(9-7-15(20)8-10-18)14-5-6-16(21-3)17(13-14)22-4/h5-7,9,13H,8,10-12H2,1-4H3

InChI Key

HLUBCMPIISFQMY-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
Mesembryanthemum tortuosum	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Cyclohexenone
Aralkylamine
Ketone
Tertiary amine
Cyclic ketone
Tertiary aliphatic amine
Ether
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Hydrocarbon derivative
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	2.09	ALOGPS
logP	2.61	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	19.46	ChemAxon
pKa (Strongest Basic)	8.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.64 m³·mol⁻¹	ChemAxon
Polarizability	34.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one (NP0226953)

MOL for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

3D MOL for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

3D SDF for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

3D-SDF for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

PDB for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

3D PDB for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

SMILES for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

INCHI for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

Structure for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)

3D Structure for NP0226953 (4-(3,4-dimethoxyphenyl)-4-[2-(dimethylamino)ethyl]cyclohex-2-en-1-one)