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Showing NP-Card for n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid (NP0308440)

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Record Information
Version2.0
Created at2022-09-11 02:12:19 UTC
Updated at2022-09-11 02:12:19 UTC
NP-MRD IDNP0308440
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid
DescriptionSCHEMBL6693390 belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid is found in Catha edulis. SCHEMBL6693390 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0308440 (n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid)


  Mrv1533004231519342D          

 13 13  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for NP0308440 (n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.9124    0.3715   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.3239    0.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6637   -0.8177    1.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -0.7190    2.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    0.4375    2.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332    0.2558   -0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6559    1.4978   -1.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.0291   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    0.2660   -1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611    0.0886   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.3351   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.5768    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -0.3891    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -0.0390    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -0.2363   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058    1.4169   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    1.2816    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -1.7652    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.5508    3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -0.5095   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    2.0434   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    0.6021   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670    0.2898   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598   -0.4649    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.9045    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -0.5962    1.5286 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  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  1
  3 18  1  0
  4 19  1  0
  6 20  1  6
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for NP0308440 (n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid)


  Mrv1533004231519342D          

 13 13  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308440

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-8,10,13H,1H3,(H,11,12)

> <INCHI_KEY>
QFNZWJWWABAZNV-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.219

> <EXACT_MASS>
179.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.908737850404076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxy-1-phenylpropan-2-yl)formamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.6554022296666665

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.28576681053932

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.86846207228825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1947812348592515

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
49.866000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-1-phenylpropan-2-yl)formamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0308440 (n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid)

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PDB for NP0308440 (n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0308440 (n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid)
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SMILES for NP0308440 (n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid)
CC(NC=O)C(O)C1=CC=CC=C1
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INCHI for NP0308440 (n-(1-hydroxy-1-phenylpropan-2-yl)carboximidic acid)
InChI=1S/C10H13NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-8,10,13H,1H3,(H,11,12)
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H13NO2
Average Mass179.2190 Da
Monoisotopic Mass179.09463 Da
IUPAC NameN-(1-hydroxy-1-phenylpropan-2-yl)formamide
Traditional NameN-(1-hydroxy-1-phenylpropan-2-yl)formamide
CAS Registry NumberNot Available
SMILES
CC(NC=O)C(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H13NO2/c1-8(11-7-12)10(13)9-5-3-2-4-6-9/h2-8,10,13H,1H3,(H,11,12)
InChI KeyQFNZWJWWABAZNV-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
Catha edulisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylpropanes  
Direct ParentPhenylpropanes  
Alternative Parents
Substituents
  • Phenylpropane
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.72ALOGPS
logP0.66ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)13.87ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.87 m³·mol⁻¹ChemAxon
Polarizability18.91 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 Compound12254996  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]