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Showing NP-Card for n-(4-chlorobutyl)butanimidic acid (NP0146287)

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Record Information
Version2.0
Created at2022-09-02 01:39:26 UTC
Updated at2022-09-02 01:39:26 UTC
NP-MRD IDNP0146287
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(4-chlorobutyl)butanimidic acid
DescriptionN-(4-chlorobutyl)butanamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. n-(4-chlorobutyl)butanimidic acid is found in Aloidendron sabaeum. N-(4-chlorobutyl)butanamide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0146287 (n-(4-chlorobutyl)butanimidic acid)


  Mrv1533004261503182D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 Cl  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0146287 (n-(4-chlorobutyl)butanimidic acid)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.7118   -0.0006   -0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -0.5493   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.0011    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -0.5811   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -1.3580   -1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.2687    0.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    0.0479    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.6946    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -0.1553   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    0.5683   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    1.0202    0.3674 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    1.0383   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -0.0124    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.6428   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.6521   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -0.3858   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -0.1826    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.1051   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -1.1327    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    0.7200    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -0.8444    2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    1.6588    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    1.0145    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -1.0932    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.3594   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.1036   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757    1.4531   -1.3948 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for NP0146287 (n-(4-chlorobutyl)butanimidic acid)


  Mrv1533004261503182D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 Cl  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)NCCCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11)

> <INCHI_KEY>
ICZQQNWGRJQXLK-UHFFFAOYSA-N

> <FORMULA>
C8H16ClNO

> <MOLECULAR_WEIGHT>
177.67

> <EXACT_MASS>
177.0920418

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.070481166125198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-chlorobutyl)butanamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.5803045036666665

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.84062246412504

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2530552419224943

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
47.44380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-chlorobutyl)butanamide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0146287 (n-(4-chlorobutyl)butanimidic acid)

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PDB for NP0146287 (n-(4-chlorobutyl)butanimidic acid)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      16.266   4.771   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0146287 (n-(4-chlorobutyl)butanimidic acid)
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SMILES for NP0146287 (n-(4-chlorobutyl)butanimidic acid)
CCCC(=O)NCCCCCl
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INCHI for NP0146287 (n-(4-chlorobutyl)butanimidic acid)
InChI=1S/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11)
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Synonyms
ValueSource
N-4'-ChlorobutylbutyramideMeSH
Chemical FormulaC8H16ClNO
Average Mass177.6700 Da
Monoisotopic Mass177.09204 Da
IUPAC NameN-(4-chlorobutyl)butanamide
Traditional NameN-(4-chlorobutyl)butanamide
CAS Registry NumberNot Available
SMILES
CCCC(=O)NCCCCCl
InChI Identifier
InChI=1S/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11)
InChI KeyICZQQNWGRJQXLK-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
Aloe sabaeaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty amides  
Direct ParentN-acyl amines  
Alternative Parents
Substituents
  • N-acyl-amine
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Alkyl chloride
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Alkyl halide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.71ALOGPS
logP1.58ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)15.84ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.44 m³·mol⁻¹ChemAxon
Polarizability20.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 Compound637113  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]