1,5-Dimethyl-3,3-diphenyl-2-ethylidenepyrrolidine

Synonyms: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine, "1,5-Dimethyl-3,3-diphenyl-2-ethylidenepyrrolidine", "(2Z)-2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine"

Source: 1,5-Dimethyl-3,3-diphenyl-2-ethylidenepyrrolidine is a metabolite of methadone.

Identifiers:

IUPAC Name: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine
CAS Number: 30223-73-5
PubChem ID: 5378015
InChiKey: AJRJPORIQGYFMT-PVOVUMCXSA-N
Canonical SMILES: CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3

Structural Properties:

Molecular Formula: C₂₀H₂₃N
Molecular Weight: 277,400

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 1
Number of atoms different from hydrogen: 21

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Evidence Supporting This Chemical as an Emerging Contaminant

Riva, F., Castiglioni, S., Fattore, E., Manenti, A., Davoli, E., & Zuccato, E. (2018). Monitoring emerging contaminants in the drinking water of Milan and assessment of the human risk. International journal of hygiene and environmental health, 221(3), 451-457.

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2D-structure

3D-structure