Benzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]- (CED0149256)

Record Information
Version1.0
Creation Date2016-06-03 10:35:42 UTC
Update Date2026-08-20 06:06:35 UTC
Accession NumberCHEM043091
Identification
Common NameBenzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]-
ClassSmall Molecule
Description
Benzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]- is an organic compound with the chemical formula C20H24N4O3 and an average molecular weight of 368.44 g/mol. Benzamide, N-(4-methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]- belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 19 recorded sources across multiple sectors. In drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. Within aquatic systems and sediments, it appears in freshwater, seawater, surface water, and groundwater. It is also present in wastewater, sanitation, and biosolids, including unspecified wastewater, wastewater treatment effluent, mine wastewater, and industrial wastewater. Additionally, the compound is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers, as well as marine, shipping, and aquaculture sources such as bilge water and ballast water. In the sector of agriculture and land management, it is found in irrigation water, with two other sectors also recording its presence. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC20H24N4O3
Average Molecular Mass368.437 g/mol
Monoisotopic Mass368.185 g/mol
CAS Registry Number581076-60-0
IUPAC NameN-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Traditional NameN-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(=C(C)C=C2)N(=O)=O)CC1
InChI IdentifierInChI=1S/C20H24N4O3/c1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChI KeyGHWOXPOJAZVXAK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Benzamide
  • Benzoic acid or derivatives
  • Nitrobenzene
  • Nitrotoluene
  • Nitroaromatic compound
  • Benzoyl
  • Benzylamine
  • Phenylmethylamine
  • Toluene
  • N-methylpiperazine
  • N-alkylpiperazine
  • Aralkylamine
  • Piperazine
  • 1,4-diazinane
  • Organic nitro compound
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • C-nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.072 g/LALOGPS
logP2.83ALOGPS
logP3.31ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.6ChemAxon
pKa (Strongest Basic)7.84ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area81.4 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity108.55 m³·mol⁻¹ChemAxon
Polarizability40.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0169000000-fbf539fa17a3ba18272bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0593000000-5fc111d4724d7f0acd3aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-6910000000-59e2d05ca2b79cff7398Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-1009000000-79ea0f9ebf097bc4a1abNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-4409000000-f40993dea6c1d3c0c3e6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f8d-9600000000-a0356f7e7cf2ba458806Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2155.0Log mg/kg[1200:3800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Epithelial discoidin domain-containing receptor 1 structureClick to view 3D structureEpithelial discoidin domain-containing receptor 1Q08345HumansPredicted (SEA)24.1333
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)88.7481
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)118.097
Serine/threonine-protein kinase B-raf structureClick to view 3D structureSerine/threonine-protein kinase B-rafP15056HumansPredicted (SEA)48.8893
Platelet-derived growth factor receptor beta structureClick to view 3D structurePlatelet-derived growth factor receptor betaP09619HumansPredicted (SEA)91.7064
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)93.2634
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)101.749
Tyrosine-protein kinase Lyn structureClick to view 3D structureTyrosine-protein kinase LynP07948HumansPredicted (SEA)102.06
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)144.566
Vascular endothelial growth factor receptor 1 structureClick to view 3D structureVascular endothelial growth factor receptor 1P17948HumansPredicted (SEA)100.348
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)153.908
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)32.4631
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)30.2055
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)58.0755
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)121.445
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)129.541
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)74.4239
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)136.392
Mast/stem cell growth factor receptor Kit structureClick to view 3D structureMast/stem cell growth factor receptor KitP10721HumansPredicted (SEA)102.294
Tyrosine-protein kinase ABL2 structureClick to view 3D structureTyrosine-protein kinase ABL2P42684HumansPredicted (SEA)16.2705
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)151.884
Receptor tyrosine-protein kinase erbB-4 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-4Q15303HumansPredicted (SEA)72.7112
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)112.414
Platelet-derived growth factor receptor alpha structureClick to view 3D structurePlatelet-derived growth factor receptor alphaP16234HumansPredicted (SEA)65.6269
Discoidin domain-containing receptor 2 structureClick to view 3D structureDiscoidin domain-containing receptor 2Q16832HumansPredicted (SEA)23.1212
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID29984087
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References