Np mrd loader

Showing NP-Card for n-ethylethanimidic acid (NP0312898)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-11 10:04:00 UTC
Updated at2022-09-11 10:04:00 UTC
NP-MRD IDNP0312898
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-ethylethanimidic acid
DescriptionN-Ethylacetamide, also known as acetamidoethane or acetoethylamide, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). N-Ethylacetamide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, N-Ethylacetamide has been detected, but not quantified in, alcoholic beverages and tea. n-ethylethanimidic acid is found in Camellia sinensis and Vitis vinifera. n-ethylethanimidic acid was first documented in 2014 (PMID: 24756123). This could make N-ethylacetamide a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0312898 (n-ethylethanimidic acid)


  Mrv0541 02241220322D          

  6  5  0  0  0  0            999 V2000
   -1.1089   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6159    0.0000 O   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
  4  6  2  0  0  0  0
M  END
Download

3D MOL for NP0312898 (n-ethylethanimidic acid)

     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.3587    0.3384    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.4949   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    0.1157    0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.4590   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683    0.1980    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.5339   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.2224    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    0.7524   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.2362    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416   -0.6295   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.5007    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    1.0066    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.0564   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    1.3166    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -0.0397    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
Download

3D SDF for NP0312898 (n-ethylethanimidic acid)


  Mrv0541 02241220322D          

  6  5  0  0  0  0            999 V2000
   -1.1089   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6159    0.0000 O   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
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0312898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)

> <INCHI_KEY>
PMDCZENCAXMSOU-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.738659418426266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethylacetamide

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.44980430766666646

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.45794535941843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9159413010486391

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
24.111200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide, N-ethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0312898 (n-ethylethanimidic acid)

Download
PDB for NP0312898 (n-ethylethanimidic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.070  -1.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.917   0.383   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.690   1.150   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.690   0.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.690  -1.150   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.070   1.150   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

Download
3D PDB for NP0312898 (n-ethylethanimidic acid)
Download
SMILES for NP0312898 (n-ethylethanimidic acid)
CCNC(C)=O
Download
INCHI for NP0312898 (n-ethylethanimidic acid)
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
Download
View in JSmol
Synonyms
ValueSource
AcetamidoethaneChEBI
AcetoethylamideChEBI
EthylacetamideChEBI
N-AcetylethylamineHMDB
N-AethylacetamidHMDB
N-Ethyl-acetamideHMDB
N-EthylethanamideHMDB
Chemical FormulaC4H9NO
Average Mass87.1204 Da
Monoisotopic Mass87.06841 Da
IUPAC NameN-ethylacetamide
Traditional Nameacetamide, N-ethyl-
CAS Registry NumberNot Available
SMILES
CCNC(C)=O
InChI Identifier
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
InChI KeyPMDCZENCAXMSOU-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
Camellia sinensisLOTUS Database
Vitis viniferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboximidic acids and derivatives  
Sub ClassCarboximidic acids  
Direct ParentCarboximidic acids  
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
    • 

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

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-0.39ALOGPS
logP-0.45ChemAxon
logS0.57ALOGPS
pKa (Strongest Acidic)16.46ChemAxon
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.11 m³·mol⁻¹ChemAxon
Polarizability9.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031215  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003238  
KNApSAcK IDNot Available
Chemspider ID11752  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12253  
PDB IDNot Available
ChEBI ID87370  
Good Scents IDNot Available
References
General References
  1. Bull JN, Lee JW, Vallance C: Absolute electron total ionization cross-sections: molecular analogues of DNA and RNA nucleobase and sugar constituents. Phys Chem Chem Phys. 2014 Jun 14;16(22):10743-52. doi: 10.1039/c4cp00490f. [PubMed:24756123  ] 
  2. LOTUS database [Link]