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Showing NP-Card for 2-butylbenzenecarboximidic acid (NP0293663)

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Record Information
Version2.0
Created at2022-09-10 01:47:28 UTC
Updated at2022-09-10 01:47:29 UTC
NP-MRD IDNP0293663
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-butylbenzenecarboximidic acid
Description2-N-butylbenzamide belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. 2-butylbenzenecarboximidic acid is found in Rhaphidophora decursiva. Based on a literature review very few articles have been published on 2-n-butylbenzamide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0293663 (2-butylbenzenecarboximidic acid)


  Mrv1652309102203472D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   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
    0.0000    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
    0.7145    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
    0.0000    0.0000    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
  5  6  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
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3D MOL for NP0293663 (2-butylbenzenecarboximidic acid)

     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.5762   -2.4757    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -2.6562    1.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451   -1.8344    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -2.3290   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.4821    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.0644    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    1.1954    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416    2.0545   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    1.6943   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    0.4136   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    0.0591   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449    0.2412   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -0.1192   -0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    0.1307    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047   -3.0822   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -0.7169    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579    1.4792    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    3.0398   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9586    2.3943   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8948   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.8846   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244   -0.2159    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    1.3557    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    0.4958   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -1.1814   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.0919    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.4866    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    1.1925    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  5 10  1  0
 14 26  1  0
 14 27  1  0
 14 28  1  0
 13 24  1  0
 13 25  1  0
 12 22  1  0
 12 23  1  0
 11 20  1  0
 11 21  1  0
  9 19  1  0
  8 18  1  0
  7 17  1  0
  6 16  1  0
  4 15  1  0
  2  1  1  0
M  END
Download

3D SDF for NP0293663 (2-butylbenzenecarboximidic acid)


  Mrv1652309102203472D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   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
    0.0000    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
    0.7145    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
    0.0000    0.0000    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
  5  6  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1=CC=CC=C1C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13)

> <INCHI_KEY>
HEFNEJFJFIYIDG-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.247

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.465159570546405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butylbenzene-1-carboximidic acid

> <JCHEM_LOGP>
3.2913870728180767

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.107772719847908

> <JCHEM_PKA_STRONGEST_BASIC>
7.31190493878421

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
64.91720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-butylbenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0293663 (2-butylbenzenecarboximidic acid)

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PDB for NP0293663 (2-butylbenzenecarboximidic acid)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   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      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0293663 (2-butylbenzenecarboximidic acid)
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SMILES for NP0293663 (2-butylbenzenecarboximidic acid)
CCCCC1=CC=CC=C1C(O)=N
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INCHI for NP0293663 (2-butylbenzenecarboximidic acid)
InChI=1S/C11H15NO/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H15NO
Average Mass177.2470 Da
Monoisotopic Mass177.11536 Da
IUPAC Name2-butylbenzene-1-carboximidic acid
Traditional Name2-butylbenzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
CCCCC1=CC=CC=C1C(O)=N
InChI Identifier
InChI=1S/C11H15NO/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13)
InChI KeyHEFNEJFJFIYIDG-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
Rhaphidophora decursivaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzamides  
Alternative Parents
Substituents
  • Benzamide
    • 

  • Benzoyl
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP3.29ChemAxon
pKa (Strongest Acidic)9.11ChemAxon
pKa (Strongest Basic)7.31ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.92 m³·mol⁻¹ChemAxon
Polarizability20.47 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 ID11318988  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15468173  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]