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1-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-one

PubChem CID
14070361
Structure
1-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-one_small.png
1-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL13309468
  • DTXSID20891674
  • SQGNETKFPNXNSE-UHFFFAOYSA-N
  • NS00014435
  • CPP_329.1415_17.9
Molecular Weight
328.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-02-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H21ClN2O/c1-15(23)21-11-13-22(14-12-21)19(16-5-3-2-4-6-16)17-7-9-18(20)10-8-17/h2-10,19H,11-14H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

SQGNETKFPNXNSE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=O)N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H21ClN2O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 DSSTox Substance ID

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
328.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
328.1342410 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
328.1342410 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
23.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
381
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2021.05.07)

3.2 Experimental Properties

3.2.1 Kovats Retention Index

Standard non-polar
2620 , 2620 , 2620 , 2620

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Technique
GC/MS
Source of Spectrum
H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany
Copyright
Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved.
Thumbnail
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2 of 2
Source of Spectrum
CJ-1992-0-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.1.2 LC-MS

1 of 9
View All
Authors
R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
Instrument
Q Exactive Plus Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
15 (nominal)
Fragmentation Mode
HCD
Column Name
Atlantis T3 3um, 3.0x150mm, Waters with guard column
Retention Time
17.3 min
Precursor m/z
329.1415
Precursor Adduct
[M+H]+
Top 5 Peaks

251.0002 999

201.0464 34

77.0155 8

80.9736 5

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License
CC BY
Reference
Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908-20. DOI:10.1021/acs.est.5b05186
2 of 9
View All
Authors
R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
Instrument
Q Exactive Plus Orbitrap Thermo Scientific
Instrument Type
LC-ESI-QFT
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
30 (nominal)
Fragmentation Mode
HCD
Column Name
Atlantis T3 3um, 3.0x150mm, Waters with guard column
Retention Time
17.3 min
Precursor m/z
329.1415
Precursor Adduct
[M+H]+
Top 5 Peaks

201.0463 999

77.0151 634

251 534

81.9813 157

74.0965 103

Thumbnail
Thumbnail
License
CC BY
Reference
Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908-20. DOI:10.1021/acs.est.5b05186

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Classification

8.1 NORMAN Suspect List Exchange Classification

8.2 EPA DSSTox Classification

9 Information Sources

  1. EPA DSSTox
    1-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-one
    https://comptox.epa.gov/dashboard/DTXSID20891674
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  2. MassBank Europe
  3. MassBank of North America (MoNA)
    LICENSE
    The content of the MoNA database is licensed under CC BY 4.0.
    https://mona.fiehnlab.ucdavis.edu/documentation/license
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Buclizine M (N-desalkyl), acetylated
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    Buclizine-M (N-dealkyl-) AC @
    https://spectrabase.com/spectrum/4NNQgdluIC
    1-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethanone
    https://spectrabase.com/spectrum/LhanHIwMGyB
  6. Wikidata
    1-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-one
    https://www.wikidata.org/wiki/Q82003472
  7. PubChem
  8. 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/
CONTENTS