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<compound>
  <version>1.0</version>
  <creation_date>2026-08-30 09:14:42 UTC</creation_date>
  <update_date>2026-08-30 09:14:42 UTC</update_date>
  <accession/>
  <common_name>Ethyl 2-[2-(azepan-1-yl)ethylcarbamoyl]-2-phenylbutanoate</common_name>
  <class>SmallMolecule</class>
  <description>Ethyl 2-[2-(azepan-1-yl)ethylcarbamoyl]-2-phenylbutanoate is a chemical compound with the formula C21H32N2O3. It has an average molecular weight of 360.50 g/mol.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C21H32N2O3</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>360.2412929</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>96064-46-9</cas_registry_number>
  <smiles>CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCC2)C(=O)OCC</smiles>
  <inchi>InChI=1S/C21H32N2O3/c1-3-21(20(25)26-4-2,18-12-8-7-9-13-18)19(24)22-14-17-23-15-10-5-6-11-16-23/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3,(H,22,24)</inchi>
  <inchikey>ODOFRNAMDGQWDQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
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    <sub_class/>
    <direct_parent/>
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    <molecular_framework/>
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  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>3.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>mono_mass</kind>
      <value>360.2412929</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCC2)C(=O)OCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C21H32N2O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C21H32N2O3/c1-3-21(20(25)26-4-2,18-12-8-7-9-13-18)19(24)22-14-17-23-15-10-5-6-11-16-23/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3,(H,22,24)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ODOFRNAMDGQWDQ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722575a460&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>57008</pubchem_compound_id>
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