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Showing NP-Card for Fenpropimorph (NP0337654)

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Record Information
Version2.0
Created at2024-09-11 11:47:36 UTC
Updated at2024-09-11 11:47:37 UTC
NP-MRD IDNP0337654
Secondary Accession NumbersNone
Natural Product Identification
Common NameFenpropimorph
Description Based on a literature review very few articles have been published on 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337654 (Fenpropimorph)


  Mrv2104 05262314192D          

 22 23  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
Download

3D MOL for NP0337654 (Fenpropimorph)

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3D SDF for NP0337654 (Fenpropimorph)

  Mrv2104 05262314192D          

 22 23  0  0  0  0            999 V2000
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3

> <INCHI_KEY>
RYAUSSKQMZRMAI-UHFFFAOYNA-N

> <FORMULA>
C20H33NO

> <MOLECULAR_WEIGHT>
303.49

> <EXACT_MASS>
303.256214687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33658827183585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine

> <JCHEM_LOGP>
5.172551147666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.492169975590741

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
95.00629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
corbel

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337654 (Fenpropimorph)
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PDB for NP0337654 (Fenpropimorph)
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      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.128   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.208   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   20                                                            
CONECT    7    9   18                                                       
CONECT    8   10   18                                                       
CONECT    9    7   19                                                       
CONECT   10    8   19                                                       
CONECT   11   15   18                                                       
CONECT   12   15   21                                                       
CONECT   13   16   21                                                       
CONECT   14   17   21                                                       
CONECT   15    1   11   12                                                  
CONECT   16    2   13   22                                                  
CONECT   17    3   14   22                                                  
CONECT   18    7    8   11                                                  
CONECT   19    9   10   20                                                  
CONECT   20    4    5    6   19                                             
CONECT   21   12   13   14                                                  
CONECT   22   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

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3D PDB for NP0337654 (Fenpropimorph)
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SMILES for NP0337654 (Fenpropimorph)
CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C
Download
INCHI for NP0337654 (Fenpropimorph)
InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
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View in JSmol
Synonyms
ValueSource
4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholineChEBI
Chemical FormulaC20H33NO
Average Mass303.4900 Da
Monoisotopic Mass303.25621 Da
IUPAC Name4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
Traditional Namecorbel
CAS Registry NumberNot Available
SMILES
CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C
InChI Identifier
InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
InChI KeyRYAUSSKQMZRMAI-UHFFFAOYNA-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
logP5.17ChemAxon
pKa (Strongest Basic)8.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity95.01 m³·mol⁻¹ChemAxon
Polarizability38.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 ID50148  
Good Scents IDNot Available
References
General ReferencesNot Available