NP-MRD: Showing NP-Card for n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid (NP0187976)

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Record Information

Version

2.0

Created at

2022-09-04 04:13:53 UTC

Updated at

2022-09-04 04:13:53 UTC

NP-MRD ID

NP0187976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid

Description

N-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic 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-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid is found in Triopha catalinae. N-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171511282D          

 26 25  0  0  0  0            999 V2000
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 N   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  4  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END


  Mrv1533004171511282D          

 26 25  0  0  0  0            999 V2000
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 N   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  4  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC(CC)=CC)C(=O)NC(N)=NC(=O)C(CC)CC(CC)=CC

> <INCHI_IDENTIFIER>
InChI=1S/C21H37N3O2/c1-7-15(8-2)13-17(11-5)19(25)23-21(22)24-20(26)18(12-6)14-16(9-3)10-4/h7,9,17-18H,8,10-14H2,1-6H3,(H3,22,23,24,25,26)

> <INCHI_KEY>
ZSZIXCDEUHZLAH-UHFFFAOYSA-N

> <FORMULA>
C21H37N3O2

> <MOLECULAR_WEIGHT>
363.546

> <EXACT_MASS>
363.288577443

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.792274560337674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[amino(2,4-diethylhex-4-enamido)methylidene]-2,4-diethylhex-4-enamide

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
4.9267177376666655

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.604800791109476

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.169259524737193

> <JCHEM_PKA_STRONGEST_BASIC>
1.7353823125039562

> <JCHEM_POLAR_SURFACE_AREA>
84.55

> <JCHEM_REFRACTIVITY>
109.46359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[amino(2,4-diethylhex-4-enamido)methylidene]-2,4-diethylhex-4-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.644  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.691  -0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.645   1.334   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.312   1.334   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.645   4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.645   5.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.312   5.954   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.646   6.724   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.646   8.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.978   6.724   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.978   8.264   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.311   3.644   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
N-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidate	Generator

Chemical Formula

C₂₁H₃₇N₃O₂

Average Mass

363.5460 Da

Monoisotopic Mass

363.28858 Da

IUPAC Name

N-[amino(2,4-diethylhex-4-enamido)methylidene]-2,4-diethylhex-4-enamide

Traditional Name

N-[amino(2,4-diethylhex-4-enamido)methylidene]-2,4-diethylhex-4-enamide

CAS Registry Number

Not Available

SMILES

CCC(CC(CC)=CC)C(=O)NC(N)=NC(=O)C(CC)CC(CC)=CC

InChI Identifier

InChI=1S/C21H37N3O2/c1-7-15(8-2)13-17(11-5)19(25)23-21(22)24-20(26)18(12-6)14-16(9-3)10-4/h7,9,17-18H,8,10-14H2,1-6H3,(H3,22,23,24,25,26)

InChI Key

ZSZIXCDEUHZLAH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Triopha catalinae	LOTUS Database	35616633

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

N-acyl-amine
Guanidine
Carboximidamide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.21	ALOGPS
logP	4.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	1.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	109.46 m³·mol⁻¹	ChemAxon
Polarizability	42.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid (NP0187976)

MOL for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

3D MOL for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

3D SDF for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

3D-SDF for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

PDB for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

3D PDB for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

SMILES for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

INCHI for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

Structure for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)

3D Structure for NP0187976 (n-{[(2,4-diethyl-1-hydroxyhex-4-en-1-ylidene)amino]methanimidoyl}-2,4-diethylhex-4-enimidic acid)