<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-08-21 22:51:33 UTC</creation_date>
  <update_date>2026-08-21 22:51:33 UTC</update_date>
  <accession/>
  <common_name>[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate</common_name>
  <class>SmallMolecule</class>
  <description>[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate is an organic compound with the formula C22H29NO5 and an average molecular weight of 387.50 g/mol. [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is further classified under the superclass of benzenoids.

The compound has been identified in or released from four recorded sources. These include food preservation within food, food processing and cookware, as well as non-electric simulated smoking devices used in household cleaning and consumer products. Additionally, it is associated with electrical and electronic equipment, specifically electrodes and electrically stimulated smoking devices.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C22H29NO5</chemical_formula>
  <average_molecular_weight>387.5</average_molecular_weight>
  <monisotopic_moleculate_weight>387.204573</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>39133-31-8</cas_registry_number>
  <smiles/>
  <inchi>InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3</inchi>
  <inchikey>LORDFXWUHHSAQU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Trimebutine M3 Receptor Intestine Relaxation Action Pathway</name>
      <smpdb_id>SMP0126338</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Trimebutine Opioid Action Pathway</name>
      <smpdb_id>SMP0126837</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Trimebutine Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144301</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>387.5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>387.204573</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C22H29NO5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LORDFXWUHHSAQU-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf33191c0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>5573</pubchem_compound_id>
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  <uniprot_id/>
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  <biocyc_id/>
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  <wikipidia/>
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