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4-(Benzylamino)-3-(piperidinomethyl)coumarin

PubChem CID
561740
Structure
4-(Benzylamino)-3-(piperidinomethyl)coumarin_small.png
4-(Benzylamino)-3-(piperidinomethyl)coumarin_3D_Structure.png
Molecular Formula
Synonyms
  • 4-(Benzylamino)-3-(piperidinomethyl)coumarin
  • 4-(Benzylamino)-3-(1-piperidinylmethyl)-2H-chromen-2-one
  • Oprea1_470946
  • Oprea1_847249
  • CBDivE_006181
Molecular Weight
348.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-(Benzylamino)-3-(piperidinomethyl)coumarin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(benzylamino)-3-(piperidin-1-ylmethyl)chromen-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C22H24N2O2/c25-22-19(16-24-13-7-2-8-14-24)21(18-11-5-6-12-20(18)26-22)23-15-17-9-3-1-4-10-17/h1,3-6,9-12,23H,2,7-8,13-16H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

IIJZJENXWARXBH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1CCN(CC1)CC2=C(C3=CC=CC=C3OC2=O)NCC4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C22H24N2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
348.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
348.183778013 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
348.183778013 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
41.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
518
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
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NIST Number
225582
Library
Main library
Total Peaks
172
m/z Top Peak
91
m/z 2nd Highest
84
m/z 3rd Highest
86
Thumbnail
Thumbnail
2 of 3
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Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

  1. 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
    4-(Benzylamino)-3-(piperidinomethyl)coumarin
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    4-(BENZYLAMINO)-3-(PIPERIDINOMETHYL)COUMARIN
    https://spectrabase.com/spectrum/B1QSEjkMSsv
    4-(Benzylamino)-3-(piperidinomethyl)coumarin
    https://spectrabase.com/spectrum/1x7mOlnuoS
  3. PubChem
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