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Butanamide, N-(3-methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-, trans-

PubChem CID
121491480
Structure
Butanamide, N-(3-methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-, trans-_small.png
Butanamide, N-(3-methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-, trans-_3D_Structure.png
Molecular Formula
Synonyms
  • trans-3-methylbutyrfentanyl
  • 19L357R3FJ
  • 3-METHYLBUTYRFENTANYL, TRANS-
  • NS00097048
  • Q27252111
Molecular Weight
364.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-08-16
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Butanamide, N-(3-methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-, trans-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3R,4R)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylbutanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C24H32N2O/c1-3-10-24(27)26(22-13-8-5-9-14-22)23-16-18-25(19-20(23)2)17-15-21-11-6-4-7-12-21/h4-9,11-14,20,23H,3,10,15-19H2,1-2H3/t20-,23-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ZPAOSKLOFZWBLS-NFBKMPQASA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCC(=O)N([C@@H]1CCN(C[C@H]1C)CCC2=CC=CC=C2)C3=CC=CC=C3
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C24H32N2O
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 UNII

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
364.251463648 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
364.251463648 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
23.6Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
440
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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 2019.01.04)

5 Classification

5.1 NORMAN Suspect List Exchange Classification

6 Information Sources

  1. 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
  2. Wikidata
    trans-3-methylbutyrfentanyl
    https://www.wikidata.org/wiki/Q27252111
  3. PubChem
  4. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  5. NCBI
CONTENTS