<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 18:22:26 UTC</creation_date>
  <update_date>2026-08-18 03:07:30 UTC</update_date>
  <accession/>
  <common_name>Diethylcarbamazine</common_name>
  <class>SmallMolecule</class>
  <description>Diethylcarbamazine is an organic compound with the chemical formula C10H21N3O and an average molecular weight of 199.29 g/mol. Diethylcarbamazine belongs to the piperazines, a subclass of diazinanes within the organic compounds.

This compound is associated with 11 recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is used as an anthelmintic. Other recorded sources include food, food processing, and cookware, specifically in food preservation and the processing of meats. It is also found in household cleaning and consumer products, such as tobacco smoke filters and perfumes within soaps and detergents. Additionally, it is released from electrical and electronic equipment, including antennas, electrodes, electric switches, conductors or conductive bodies characterised by the conductive materials, and adjustable resistors.

The recorded exposure route for diethylcarbamazine is oral. Regarding its biological activity, the compound has two recorded protein targets. It acts as an inhibitor of Prostaglandin G/H synthase 1 (PTGS1) and Polyunsaturated fatty acid 5-lipoxygenase (ALOX5).</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C10H21N3O</chemical_formula>
  <average_molecular_weight>199.2932</average_molecular_weight>
  <monisotopic_moleculate_weight>199.168462309</monisotopic_moleculate_weight>
  <iupac_name>N,N-diethyl-4-methylpiperazine-1-carboxamide</iupac_name>
  <traditional_iupac>diethylcarbamazine</traditional_iupac>
  <cas_registry_number>90-89-1</cas_registry_number>
  <smiles>CCN(CC)C(=O)N1CCN(C)CC1</smiles>
  <inchi>InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3</inchi>
  <inchikey>RCKMWOKWVGPNJF-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Diazinanes</class>
    <sub_class>Piperazines</sub_class>
    <direct_parent>Piperazine carboxamides</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>N-methylpiperazines</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
      <alternative_parent>Ureas</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Amine</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Carbonic acid derivative</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>N-alkylpiperazine</substituent>
      <substituent>N-methylpiperazine</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Piperazine-1-carboxamide</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</substituent>
      <substituent>Urea</substituent>
    </substituents>
    <molecular_framework>Aliphatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>N-carbamoylpiperazine</descriptor>
      <descriptor>N-methylpiperazine</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Diethylcarbamazine Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0143155</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.092</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.90</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.36e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.092</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>6.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>N,N-diethyl-4-methylpiperazine-1-carboxamide</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>199.2932</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>199.168462309</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCN(CC)C(=O)N1CCN(C)CC1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H21N3O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RCKMWOKWVGPNJF-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>26.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>58.28</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>22.89</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7225addf38&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB00711</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>3052</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>2944</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
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  <wikipidia/>
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</compound>
