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Showing NP-Card for N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide (NP0336307)

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Record Information
Version2.0
Created at2024-09-11 05:38:16 UTC
Updated at2024-09-11 05:38:16 UTC
NP-MRD IDNP0336307
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide
Description Based on a literature review very few articles have been published on N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336307 (N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide)


  Mrv2104 05262308102D          

 24 25  0  0  0  0            999 V2000
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8563    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
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3D MOL for NP0336307 (N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

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3D SDF for NP0336307 (N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide)

  Mrv2104 05262308102D          

 24 25  0  0  0  0            999 V2000
   -3.2151   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.8563    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336307

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C20H23NO3/c1-3-24-19(17-10-12-18(23-2)13-11-17)15-21-20(22)14-9-16-7-5-4-6-8-16/h4-14,19H,3,15H2,1-2H3,(H,21,22)/b14-9+

> <INCHI_KEY>
LXXLURHVWSXSJP-NTEUORMPNA-N

> <FORMULA>
C20H23NO3

> <MOLECULAR_WEIGHT>
325.408

> <EXACT_MASS>
325.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.090596779471326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide

> <JCHEM_LOGP>
3.489221079999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.635094903695204

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44912215040056175

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
96.31690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336307 (N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide)
Download
PDB for NP0336307 (N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide)
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      -6.002  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.002  -2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.668  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.334  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.668  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.001   1.155   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.667  -0.385   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.001  -2.695   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.002  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.669  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.669   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.335   1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.002   1.155   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.335  -3.465   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.669  -2.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.334   1.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.334   3.465   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7   23                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    2   22                                                       
CONECT   22   21                                                            
CONECT   23    9   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0336307 (N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide)
Download
SMILES for NP0336307 (N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide)
CCOC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1
Download
INCHI for NP0336307 (N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide)
InChI=1/C20H23NO3/c1-3-24-19(17-10-12-18(23-2)13-11-17)15-21-20(22)14-9-16-7-5-4-6-8-16/h4-14,19H,3,15H2,1-2H3,(H,21,22)/b14-9+
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H23NO3
Average Mass325.4080 Da
Monoisotopic Mass325.16779 Da
IUPAC Name(2E)-N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
Traditional Name(2E)-N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
CAS Registry NumberNot Available
SMILES
CCOC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1/C20H23NO3/c1-3-24-19(17-10-12-18(23-2)13-11-17)15-21-20(22)14-9-16-7-5-4-6-8-16/h4-14,19H,3,15H2,1-2H3,(H,21,22)/b14-9+
InChI KeyLXXLURHVWSXSJP-NTEUORMPNA-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
logP3.49ChemAxon
pKa (Strongest Acidic)15.64ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity96.32 m³·mol⁻¹ChemAxon
Polarizability37.09 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