1-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-one
PubChem CID
14070361
Structure
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
Chemical Structure Depiction
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
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)
SQGNETKFPNXNSE-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C19H21ClN2O
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
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)
Standard non-polar
2620 , 2620 , 2620 , 2620
Accession ID
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
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
Accession ID
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
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
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- EPA DSSTox1-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-onehttps://comptox.epa.gov/dashboard/DTXSID20891674CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- MassBank Europe
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBuclizine M (N-desalkyl), acetylatedhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseBuclizine-M (N-dealkyl-) AC @https://spectrabase.com/spectrum/4NNQgdluIC1-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethanonehttps://spectrabase.com/spectrum/LhanHIwMGyB
- Wikidata1-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-onehttps://www.wikidata.org/wiki/Q82003472
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
CONTENTS