NP-MRD: Showing NP-Card for Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]- (NP0141322)

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Record Information

Version

2.0

Created at

2022-06-29 22:44:37 UTC

Updated at

2022-06-29 22:44:37 UTC

NP-MRD ID

NP0141322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-

Description

162358-09-0 Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 162358-09-0.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200442D          

 31 31  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6690   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 70 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306302200442D          

 31 31  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0141322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1=CC=C(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)

> <INCHI_KEY>
GNDIBYIKXCMJGO-UHFFFAOYSA-N

> <FORMULA>
C25H39NO5

> <MOLECULAR_WEIGHT>
433.589

> <EXACT_MASS>
433.28282336

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -13.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.006 -15.400   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.569 -13.654   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.339 -14.987   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.569 -16.321   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.029 -16.321   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.339 -17.655   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      22.109 -10.986   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      23.649 -10.986   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      24.419 -12.320   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      24.419  -9.653   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                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   17   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₉NO₅

Average Mass

433.5890 Da

Monoisotopic Mass

433.28282 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCC1=CC=C(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)C=C1

InChI Identifier

InChI=1S/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)

InChI Key

GNDIBYIKXCMJGO-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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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

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

8821804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10646445

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]- (NP0141322)

MOL for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

3D MOL for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

3D SDF for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

3D-SDF for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

PDB for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

3D PDB for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

SMILES for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

INCHI for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

Structure for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)

3D Structure for NP0141322 (Acetamide, N-[1,1-bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]-)