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Ethanediamide, N-allyl-N'-(4-piperidylmethyl))-

PubChem CID
565272
Structure
Ethanediamide, N-allyl-N'-(4-piperidylmethyl))-_small.png
Ethanediamide, N-allyl-N'-(4-piperidylmethyl))-_3D_Structure.png
Molecular Formula
Synonyms
  • FXBAAOMKKFTJAR-UHFFFAOYSA-N
  • EU-0018726
  • Ethanediamide, N-allyl-N'-(4-piperidylmethyl))-
  • SR-01000526502
  • SR-01000526502-1
Molecular Weight
225.29 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
Ethanediamide, N-allyl-N'-(4-piperidylmethyl))-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-(piperidin-4-ylmethyl)-N-prop-2-enyloxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C11H19N3O2/c1-2-5-13-10(15)11(16)14-8-9-3-6-12-7-4-9/h2,9,12H,1,3-8H2,(H,13,15)(H,14,16)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C=CCNC(=O)C(=O)NCC1CCNCC1
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C11H19N3O2
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
225.29 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
225.147726857 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
225.147726857 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
70.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
260
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 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
266290
Library
Main library
Total Peaks
67
m/z Top Peak
95
m/z 2nd Highest
41
m/z 3rd Highest
96
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2 of 2
Source of Spectrum
AD-0-2532-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. 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
    Ethanediamide, N-allyl-N'-(4-piperidylmethyl))-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    Ethanediamide, N-allyl-N'-(4-piperidylmethyl))-
    https://spectrabase.com/spectrum/5SH7rfOXkZ2
    ethanediamide, N~1~-(4-piperidinylmethyl)-N~2~-(2-propenyl)-
    https://spectrabase.com/spectrum/3IafxIWP6IU
  3. PubChem
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