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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:37:12 UTC
Update Date2019-07-23 06:33:31 UTC
HMDB IDHMDB0040988
Secondary Accession Numbers
  • HMDB40988
Metabolite Identification
Common NameFalimint
DescriptionSweetening agent.
Structure
Data?1563863611
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
Chemical FormulaC11H14N2O4
Average Molecular Weight238.2399
Monoisotopic Molecular Weight238.095356946
IUPAC NameN-(5-nitro-2-propoxyphenyl)acetamide
Traditional NameN-(5-nitro-2-propoxyphenyl)acetamide
CAS Registry Number553-20-8
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 KeyOPTZOXDYEFIPJZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point202 - 203 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP1.60Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udm-3910000000-b63045b22140b8a696a4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2490000000-c4ef5d647180695cb244JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6950000000-fc7987587da0f8712e59JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-99ec35572431b690bc5fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ks-0590000000-03159303c97ebbd040e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1930000000-5a33578d96da249549feJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufu-3900000000-17591a4de243e0f83416JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .