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N-Methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide

PubChem CID
190901
Structure
N-Methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide_small.png
N-Methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide_3D_Structure.png
Molecular Formula
Synonyms
  • 157947-87-0
  • Mppepa
  • 0G3RS2P5HF
  • CHEMBL94734
  • N-Methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide
Molecular Weight
322.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-Methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C21H26N2O/c1-22(21(24)16-18-10-4-2-5-11-18)20(17-23-14-8-9-15-23)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3/t20-/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

OVZWUDZIAAHNFG-HXUWFJFHSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CN([C@H](CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H26N2O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

157947-87-0

2.3.2 UNII

2.3.3 ChEMBL ID

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 Pharos Ligand ID

2.3.7 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • MPPEPA
  • N-methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
322.204513457 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
322.204513457 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
23.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
379
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

7.5 Chemical-Gene Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MeSH Tree

9.2 ChemIDplus

9.3 ChEMBL Target Tree

9.4 EPA DSSTox Classification

9.5 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. ChemIDplus
    N-Methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0157947870
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    N-Methyl-2-phenyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]acetamide
    https://comptox.epa.gov/dashboard/DTXSID90935832
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    N-METHYL-N-(1-PHENYL-2-(1-PYRROLIDINYL)ETHYL)BENZENEACETAMIDE, (S)-
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0G3RS2P5HF
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    N-Methyl-2-phenyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
    https://pharos.nih.gov/ligands/J14F21FKZYSR
  7. Wikidata
    (S)-N-methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)benzeneacetamide
    https://www.wikidata.org/wiki/Q27236737
  8. PubChem
  9. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    N-methyl-N-(1-phenyl-2-(1-pyrrolidinyl)ethyl)phenylacetamide
    https://www.ncbi.nlm.nih.gov/mesh/67089009
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS