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Showing NP-Card for Falimint (NP0337240)

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Record Information
Version2.0
Created at2024-09-11 09:58:24 UTC
Updated at2024-09-11 09:58:25 UTC
NP-MRD IDNP0337240
Secondary Accession NumbersNone
Natural Product Identification
Common NameFalimint
DescriptionFalimint 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. Falimint is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337240 (Falimint)


  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
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3D MOL for NP0337240 (Falimint)

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3D SDF for NP0337240 (Falimint)

  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>
NP0337240

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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3D-SDF for NP0337240 (Falimint)
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PDB for NP0337240 (Falimint)
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

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3D PDB for NP0337240 (Falimint)
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SMILES for NP0337240 (Falimint)
CCCOC1=C(NC(C)=O)C=C(C=C1)N(=O)=O
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INCHI for NP0337240 (Falimint)
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)
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View in JSmol
Synonyms
ValueSource
5'-Nitro-2'-propoxyacetanilidKegg
1-Propoxy-2-acetamino-2-nitrobenzolHMDB
1-Propoxy-2-acetamino-4-nitrobenzeneHMDB
5'-Nitro-2'-propoxyacetanilideHMDB
5'-Nitro-2'-propoxyacetanilide, 8ciHMDB
Acetamide, N-(3-nitro-6-propoxyphenyl)HMDB
AcetylaminonitropropoxybenzeneHMDB
N-(5-Nitro-2-propoxyphenyl)-acetamideHMDB
N-(5-Nitro-2-propoxyphenyl)acetamide, 9ciHMDB
FalimintKEGG
Chemical FormulaC11H14N2O4
Average Mass238.2399 Da
Monoisotopic Mass238.09536 Da
IUPAC NameN-(5-nitro-2-propoxyphenyl)acetamide
Traditional NameN-(5-nitro-2-propoxyphenyl)acetamide
CAS Registry NumberNot Available
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 KeyOPTZOXDYEFIPJZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNitrobenzenes  
Direct ParentNitrophenyl 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 FrameworkAromatic homomonocyclic 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
logP1.98ALOGPS
logP1.87ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.98 m³·mol⁻¹ChemAxon
Polarizability23.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040988  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020847  
KNApSAcK IDNot Available
Chemspider ID61663  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68377  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available