NP-MRD: Showing NP-Card for n-(2-phenylethyl)octa-2,4-dienimidic acid (NP0216358)

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Record Information

Version

2.0

Created at

2022-09-05 16:17:05 UTC

Updated at

2022-09-05 16:17:06 UTC

NP-MRD ID

NP0216358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-phenylethyl)octa-2,4-dienimidic acid

Description

N-(2-phenylethyl)octa-2,4-dienimidic acid 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-(2-phenylethyl)octa-2,4-dienimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
    7.0525    0.8301    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.7303   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -0.4771   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -0.4013   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.3324    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -0.2806    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.2029    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.1528    1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -0.0549    2.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.2061    0.5222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -0.1494    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -0.2982   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5884   -0.1993   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265   -1.2420   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981   -0.9837   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3150    0.2972   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513    1.3323   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182    1.0694   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005    1.7279    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410   -0.0956    0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495    0.9428    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    1.6215   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    0.6334   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -1.3397   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1976   -0.6910   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.4422   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.2949    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3117   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.1775    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.2856   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454    0.7325    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -1.0449    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8952   -1.3520   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    0.4134   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145   -2.2298   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4743   -1.8283    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898    0.4776   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394    2.3303   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687    1.9354   -0.7928 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
M  END


  Mrv1533004241507362D          

 18 18  0  0  0  0            999 V2000
   -2.1434    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   -1.6500    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   -2.8875    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
    1.4289   -2.4750    0.0000 N   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
    2.8579   -2.4750    0.0000 C   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC=CC=CC(=O)NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO/c1-2-3-4-5-9-12-16(18)17-14-13-15-10-7-6-8-11-15/h4-12H,2-3,13-14H2,1H3,(H,17,18)

> <INCHI_KEY>
NZEWIGFGWCJNAX-UHFFFAOYSA-N

> <FORMULA>
C16H21NO

> <MOLECULAR_WEIGHT>
243.35

> <EXACT_MASS>
243.1623143

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.44619024752861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-phenylethyl)octa-2,4-dienamide

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.7658030650000005

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31015799941205

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2750813047425965

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
78.57200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-phenylethyl)octa-2,4-dienamide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Value	Source
N-(2-Phenylethyl)octa-2,4-dienimidate	Generator

Chemical Formula

C₁₆H₂₁NO

Average Mass

243.3500 Da

Monoisotopic Mass

243.16231 Da

IUPAC Name

N-(2-phenylethyl)octa-2,4-dienamide

Traditional Name

N-(2-phenylethyl)octa-2,4-dienamide

CAS Registry Number

Not Available

SMILES

CCCC=CC=CC(=O)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C16H21NO/c1-2-3-4-5-9-12-16(18)17-14-13-15-10-7-6-8-11-15/h4-12H,2-3,13-14H2,1H3,(H,17,18)

InChI Key

NZEWIGFGWCJNAX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.11	ALOGPS
logP	3.77	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	16.31	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.57 m³·mol⁻¹	ChemAxon
Polarizability	29.45 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

579802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-phenylethyl)octa-2,4-dienimidic acid (NP0216358)

MOL for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

3D MOL for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

3D SDF for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

3D-SDF for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

PDB for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

3D PDB for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

SMILES for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

INCHI for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

Structure for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)

3D Structure for NP0216358 (n-(2-phenylethyl)octa-2,4-dienimidic acid)