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Showing NP-Card for 2,4-dimethyl-4,5-dihydro-3h-imidazole (NP0145649)

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Record Information
Version2.0
Created at2022-09-02 00:53:41 UTC
Updated at2022-09-02 00:53:41 UTC
NP-MRD IDNP0145649
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-dimethyl-4,5-dihydro-3h-imidazole
DescriptionXi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom. Xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole is a very strong basic compound (based on its pKa). Outside of the human body, xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole has been detected, but not quantified in, fishes. 2,4-dimethyl-4,5-dihydro-3h-imidazole is found in Streptomyces sparsus. This could make XI-4,5-dihydro-2,4(5)-dimethyl-1H-imidazole a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0145649 (2,4-dimethyl-4,5-dihydro-3h-imidazole)


  Mrv0541 01231304212D          

  7  7  0  0  0  0            999 V2000
   -1.3239    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    1.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    1.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    2.3747    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for NP0145649 (2,4-dimethyl-4,5-dihydro-3h-imidazole)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.6718    0.3676   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.1233   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -1.3304   -0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -1.4194    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -0.0688   -0.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1327    0.5050    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    0.7629   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.3512    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    1.4012    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    0.3740   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -2.1821   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -1.7321    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.0732   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194   -0.1327    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    1.4635   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    0.7147    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.8243   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  7  1  0
  7  5  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
  5 13  1  6
  4 11  1  0
  4 12  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  7 17  1  0
M  END
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3D SDF for NP0145649 (2,4-dimethyl-4,5-dihydro-3h-imidazole)


  Mrv0541 01231304212D          

  7  7  0  0  0  0            999 V2000
   -1.3239    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    1.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114    0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    1.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    2.3747    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CN=C(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
DIHAURBCYGTGCV-UHFFFAOYSA-N

> <FORMULA>
C5H10N2

> <MOLECULAR_WEIGHT>
98.1463

> <EXACT_MASS>
98.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.31484828076498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethyl-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-0.214124602

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.629727051060692

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
28.766199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-4,5-dihydro-3H-imidazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0145649 (2,4-dimethyl-4,5-dihydro-3h-imidazole)

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PDB for NP0145649 (2,4-dimethyl-4,5-dihydro-3h-imidazole)
HEADER    PROTEIN                                 23-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-13         0                                  
HETATM    1  C   UNK     0      -2.471   2.893   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.717   1.987   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.241   0.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.701   0.523   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.225   1.987   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.146  -0.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.471   4.433   0.000  0.00  0.00           C+0
CONECT    1    2    5    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0145649 (2,4-dimethyl-4,5-dihydro-3h-imidazole)
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SMILES for NP0145649 (2,4-dimethyl-4,5-dihydro-3h-imidazole)
CC1CN=C(C)N1
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INCHI for NP0145649 (2,4-dimethyl-4,5-dihydro-3h-imidazole)
InChI=1S/C5H10N2/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3,(H,6,7)
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H10N2
Average Mass98.1463 Da
Monoisotopic Mass98.08440 Da
IUPAC Name2,5-dimethyl-4,5-dihydro-1H-imidazole
Traditional Name2,4-dimethyl-4,5-dihydro-3H-imidazole
CAS Registry NumberNot Available
SMILES
CC1CN=C(C)N1
InChI Identifier
InChI=1S/C5H10N2/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3,(H,6,7)
InChI KeyDIHAURBCYGTGCV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sparsusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassImidolactams  
Sub ClassNot Available
Direct ParentImidolactams  
Alternative Parents
Substituents
  • Imidolactam
    • 

  • 2-imidazoline
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Carboxylic acid amidine
    • 

  • Amidine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.94ALOGPS
logP-0.21ChemAxon
logS-0.42ALOGPS
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.39 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.77 m³·mol⁻¹ChemAxon
Polarizability11.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037787  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016931  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102522  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]