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Showing NP-Card for n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid (NP0287807)

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Record Information
Version2.0
Created at2022-09-09 17:13:00 UTC
Updated at2022-09-09 17:13:00 UTC
NP-MRD IDNP0287807
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid
DescriptionN-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid is found in Bongardia chrysogonum. N-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0287807 (n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid)


  Mrv1533004161521322D          

 13 13  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
Download

3D MOL for NP0287807 (n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.7912    1.4617   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    0.4237   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -0.0132   -2.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232   -0.0348   -0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.0527   -0.3526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2157   -2.2401    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -0.5146   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    0.7444   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834    1.1919   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    0.3943    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728    0.8913    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -0.8236    0.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -1.2966    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    2.4489   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810    1.3231    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757    1.4278   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800    0.3391    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -1.3546   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -2.4016    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -3.1548    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -1.9435    1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    1.3435   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    2.1838   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    1.9839    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    0.5506   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    0.4214    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -2.2990    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  5 18  1  6
  4 17  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 13 27  1  0
M  END
Download

3D SDF for NP0287807 (n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid)


  Mrv1533004161521322D          

 13 13  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(NC(C)=O)C1=CC=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O/c1-7-4-5-10(6-11-7)8(2)12-9(3)13/h4-6,8H,1-3H3,(H,12,13)

> <INCHI_KEY>
YVZIWTQAOFUJIO-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.235

> <EXACT_MASS>
178.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.6633651038874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-(6-methylpyridin-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.2481336216666671

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.387683520425657

> <JCHEM_PKA_STRONGEST_BASIC>
5.484053103793178

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
50.8286

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(6-methylpyridin-3-yl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0287807 (n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid)

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PDB for NP0287807 (n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0287807 (n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid)
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SMILES for NP0287807 (n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid)
CC(NC(C)=O)C1=CC=C(C)N=C1
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INCHI for NP0287807 (n-[1-(6-methylpyridin-3-yl)ethyl]ethanimidic acid)
InChI=1S/C10H14N2O/c1-7-4-5-10(6-11-7)8(2)12-9(3)13/h4-6,8H,1-3H3,(H,12,13)
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Synonyms
ValueSource
N-[1-(6-Methylpyridin-3-yl)ethyl]ethanimidateGenerator
Chemical FormulaC10H14N2O
Average Mass178.2350 Da
Monoisotopic Mass178.11061 Da
IUPAC NameN-[1-(6-methylpyridin-3-yl)ethyl]acetamide
Traditional NameN-[1-(6-methylpyridin-3-yl)ethyl]acetamide
CAS Registry NumberNot Available
SMILES
CC(NC(C)=O)C1=CC=C(C)N=C1
InChI Identifier
InChI=1S/C10H14N2O/c1-7-4-5-10(6-11-7)8(2)12-9(3)13/h4-6,8H,1-3H3,(H,12,13)
InChI KeyYVZIWTQAOFUJIO-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
Bongardia chrysogonumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassMethylpyridines  
Direct ParentMethylpyridines  
Alternative Parents
Substituents
  • Methylpyridine
    • 

  • Acetamide
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP1.12ALOGPS
logP0.25ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.39ChemAxon
pKa (Strongest Basic)5.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.83 m³·mol⁻¹ChemAxon
Polarizability19.66 ųChemAxon
Number of Rings1ChemAxon
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 Compound123647744  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]