An official website of the United States government

N-[4-[3-[4-(Dimethylamino)phenyl]-2-propenoyl]phenyl]acetamide

PubChem CID
5285563
Structure
N-[4-[3-[4-(Dimethylamino)phenyl]-2-propenoyl]phenyl]acetamide_small.png
N-[4-[3-[4-(Dimethylamino)phenyl]-2-propenoyl]phenyl]acetamide_3D_Structure.png
Molecular Formula
Synonyms
  • 5336-80-1
  • NSC373
  • N-(4-{(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl}phenyl)acetamide
  • N-{4-[(2E)-3-[4-(DIMETHYLAMINO)PHENYL]PROP-2-ENOYL]PHENYL}ACETAMIDE
  • N-[4-[3-[4-(DIMETHYLAMINO)PHENYL]-2-PROPENOYL]PHENYL]ACETAMIDE
Molecular Weight
308.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-[4-[3-[4-(Dimethylamino)phenyl]-2-propenoyl]phenyl]acetamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenyl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H20N2O2/c1-14(22)20-17-9-7-16(8-10-17)19(23)13-6-15-4-11-18(12-5-15)21(2)3/h4-13H,1-3H3,(H,20,22)/b13-6+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

PNSVICPSMTUZNX-AWNIVKPZSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=O)NC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)N(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H20N2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

5336-80-1

2.3.2 NSC Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
308.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3
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
3
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
308.152477885 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
308.152477885 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
49.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
429
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
1
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 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
260034
Library
Main library
Total Peaks
205
m/z Top Peak
43
m/z 2nd Highest
121
m/z 3rd Highest
120
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
AD-0-2532-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. 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'-Acetamido-4-dimethylaminochalcone
    http://www.nist.gov/srd/nist1a.cfm
  3. SpectraBase
    4'-Acetamido-4-dimethylaminochalcone
    https://spectrabase.com/spectrum/GraYBzBXUr2
    N-[4-[(2E)-3-[4-(DIMETHYLAMINO)-PHENYL]-PROP-2-ENOYL]-PHENYL]-ACETAMIDE
    https://spectrabase.com/spectrum/6X2rit9fEux
  4. PubChem
CONTENTS