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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:37:12 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0040988

Secondary Accession Numbers

HMDB40988

Metabolite Identification

Common Name

Falimint

Description

Falimint belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. Based on a literature review very few articles have been published on Falimint.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040988
     RDKit          3D
Falimint
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.4220   -1.1290    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.6383   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.1306   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.7980   -0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.3508   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6132   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    2.7570   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    2.6626   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    3.8097    0.2379 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2093    3.7383    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    5.0493   -0.0501 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7734    1.3816    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    0.2460   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -1.0515    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -1.3573    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -2.8089    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -0.5340    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -2.1651    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -1.0850    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -0.5008    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -1.1096   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.4253   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.9187   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -2.2638   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    1.7025   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    3.7387   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    1.3576    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -1.8913    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -3.1199    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -2.9400    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -3.3906    0.2674 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  CHG  2   9   1  11  -1
M  END

  Mrv0541 02241216472D          

 17 17  0  0  0  0            999 V2000
   -1.1139    1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  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
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040988

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14)

> <INCHI_KEY>
OPTZOXDYEFIPJZ-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.93979978797737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-nitro-2-propoxyphenyl)acetamide

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.8725994566666662

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.216862964611254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.375040163505034

> <JCHEM_POLAR_SURFACE_AREA>
84.15

> <JCHEM_REFRACTIVITY>
63.981500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-nitro-2-propoxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040988
     RDKit          3D
Falimint
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.4220   -1.1290    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.6383   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.1306   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.7980   -0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.3508   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6132   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    2.7570   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    2.6626   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    3.8097    0.2379 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2093    3.7383    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    5.0493   -0.0501 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7734    1.3816    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    0.2460   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -1.0515    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -1.3573    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -2.8089    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -0.5340    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -2.1651    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -1.0850    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -0.5008    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -1.1096   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.4253   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.9187   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -2.2638   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    1.7025   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    3.7387   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    1.3576    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -1.8913    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -3.1199    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -2.9400    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -3.3906    0.2674 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  CHG  2   9   1  11  -1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.079   2.696   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.693   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.693   2.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.925   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.925   0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.693  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.693   0.386   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.079  -0.384   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.079  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.312  -2.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.312  -4.236   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.698   1.925   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       3.312   2.696   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       3.312   4.236   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.698   2.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.312   1.925   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.312   0.386   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    4   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    1   15   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0040988
HETATM    1  C1  UNL     1       3.422  -1.129   0.800  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.343  -0.638  -0.631  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.129  -1.131  -1.339  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.908  -0.798  -0.827  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.247   0.351  -0.597  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.711   1.613  -0.869  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.036   2.757  -0.602  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.284   2.663  -0.048  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.074   3.810   0.238  1.00  0.00           N1+
HETATM   10  O2  UNL     1      -3.209   3.738   0.741  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.570   5.049  -0.050  1.00  0.00           O1-
HETATM   12  C8  UNL     1      -1.773   1.382   0.235  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.042   0.246  -0.026  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.514  -1.051   0.251  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.760  -1.357   0.815  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.116  -2.809   1.049  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.646  -0.534   1.160  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.012  -2.165   0.864  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.491  -1.085   1.096  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.845  -0.501   1.492  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.227  -1.110  -1.154  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.538   0.425  -0.638  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.250  -0.919  -2.427  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.196  -2.264  -1.291  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.693   1.703  -1.313  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.369   3.739  -0.832  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.769   1.358   0.674  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.909  -1.891   0.030  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.897  -3.120   2.070  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.194  -2.940   0.865  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.587  -3.391   0.267  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5
CONECT    5    6    6   13
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   15   28
CONECT   15   16   17   17
CONECT   16   29   30   31
END

HMDB0040988
     RDKit          3D
Falimint
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.4220   -1.1290    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.6383   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.1306   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.7980   -0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.3508   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6132   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    2.7570   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841    2.6626   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    3.8097    0.2379 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2093    3.7383    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    5.0493   -0.0501 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7734    1.3816    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    0.2460   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -1.0515    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -1.3573    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -2.8089    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -0.5340    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -2.1651    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -1.0850    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448   -0.5008    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -1.1096   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.4253   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.9187   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958   -2.2638   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    1.7025   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    3.7387   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    1.3576    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9087   -1.8913    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -3.1199    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -2.9400    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -3.3906    0.2674 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  CHG  2   9   1  11  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5'-Nitro-2'-propoxyacetanilid	Kegg
1-Propoxy-2-acetamino-2-nitrobenzol	HMDB
1-Propoxy-2-acetamino-4-nitrobenzene	HMDB
5'-nitro-2'-Propoxyacetanilide	HMDB
5'-nitro-2'-Propoxyacetanilide, 8ci	HMDB
Acetamide, N-(3-nitro-6-propoxyphenyl)	HMDB
Acetylaminonitropropoxybenzene	HMDB
N-(5-nitro-2-Propoxyphenyl)-acetamide	HMDB
N-(5-nitro-2-Propoxyphenyl)acetamide, 9ci	HMDB
Falimint	KEGG

Chemical Formula

C₁₁H₁₄N₂O₄

Average Molecular Weight

238.2399

Monoisotopic Molecular Weight

238.095356946

IUPAC Name

N-(5-nitro-2-propoxyphenyl)acetamide

Traditional Name

N-(5-nitro-2-propoxyphenyl)acetamide

CAS Registry Number

553-20-8

SMILES

CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C11H14N2O4/c1-3-6-17-11-5-4-9(13(15)16)7-10(11)12-8(2)14/h4-5,7H,3,6H2,1-2H3,(H,12,14)

InChI Key

OPTZOXDYEFIPJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrophenyl ethers

Alternative Parents

Substituents

Nitrophenyl ether
Acetanilide
N-acetylarylamine
Anilide
Phenoxy compound
Nitroaromatic compound
Phenol ether
N-arylamide
Alkyl aryl ether
Acetamide
Carboxamide group
C-nitro compound
Organic nitro compound
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic zwitterion
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040988)
Cytoplasm (HMDB: HMDB0040988)

Source

Exogenous

Exogenous (HMDB: HMDB0040988)

Food

Food (HMDB: HMDB0040988)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040988)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 203 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	481.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.60	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	1.98	ALOGPS
logP	1.87	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.98 m³·mol⁻¹	ChemAxon
Polarizability	23.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.835	31661259
DarkChem	[M-H]-	154.577	31661259
DeepCCS	[M+H]+	155.695	30932474
DeepCCS	[M-H]-	153.337	30932474
DeepCCS	[M-2H]-	186.384	30932474
DeepCCS	[M+Na]+	162.479	30932474
AllCCS	[M+H]+	153.4	32859911
AllCCS	[M+H-H2O]+	149.7	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.7	32859911
AllCCS	[M-H]-	154.2	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	155.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Falimint	CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O	2961.3	Standard polar	33892256
Falimint	CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O	2160.2	Standard non polar	33892256
Falimint	CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O	2176.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Falimint,1TMS,isomer #1	CCCOC1=CC=C([N+](=O)[O-])C=C1N(C(C)=O)[Si](C)(C)C	2007.7	Semi standard non polar	33892256
Falimint,1TMS,isomer #1	CCCOC1=CC=C([N+](=O)[O-])C=C1N(C(C)=O)[Si](C)(C)C	2023.2	Standard non polar	33892256
Falimint,1TBDMS,isomer #1	CCCOC1=CC=C([N+](=O)[O-])C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C	2284.6	Semi standard non polar	33892256
Falimint,1TBDMS,isomer #1	CCCOC1=CC=C([N+](=O)[O-])C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C	2235.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udm-3910000000-b63045b22140b8a696a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Falimint GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 10V, Positive-QTOF	splash10-000i-2490000000-c4ef5d647180695cb244	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 20V, Positive-QTOF	splash10-0006-6950000000-fc7987587da0f8712e59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 40V, Positive-QTOF	splash10-0006-9200000000-99ec35572431b690bc5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 10V, Negative-QTOF	splash10-00ks-0590000000-03159303c97ebbd040e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 20V, Negative-QTOF	splash10-0002-1930000000-5a33578d96da249549fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 40V, Negative-QTOF	splash10-0ufu-3900000000-17591a4de243e0f83416	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 10V, Negative-QTOF	splash10-000i-0090000000-22d463a9366716cc5261	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 20V, Negative-QTOF	splash10-000b-0930000000-39c3a7bbb2187268c6f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 40V, Negative-QTOF	splash10-0002-9400000000-0bf636b4a7b7fe736fce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 10V, Positive-QTOF	splash10-000i-0090000000-da4ac29e1b2c664f9251	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 20V, Positive-QTOF	splash10-0k92-0910000000-69ab3e6003c5066ccd0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falimint 40V, Positive-QTOF	splash10-0zfr-1900000000-2b6b9e9e53c19082ce32	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020847

KNApSAcK ID

Not Available

Chemspider ID

61663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68377

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Falimint (HMDB0040988)

MOL for HMDB0040988 (Falimint)

3D MOL for HMDB0040988 (Falimint)

3D SDF for HMDB0040988 (Falimint)

3D-SDF for HMDB0040988 (Falimint)

PDB for HMDB0040988 (Falimint)

3D PDB for HMDB0040988 (Falimint)

SMILES for HMDB0040988 (Falimint)

INCHI for HMDB0040988 (Falimint)

Structure for HMDB0040988 (Falimint)

3D Structure for HMDB0040988 (Falimint)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra