N,N-diethyl-3,4-dimethoxybenzamide
PubChem CID
785899
Structure
Molecular Formula
Synonyms
- N,N-diethyl-3,4-dimethoxybenzamide
- 70946-18-8
- Benzamide, N,N-diethyl-3,4-dimethoxy-
- Cambridge id 5270697
- SCHEMBL13216464
Molecular Weight
237.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-08
- Modify:2025-01-18
Description
N,N-Diethyl-3,4-dimethoxybenzamide is a dimethoxybenzene.
Chemical Structure Depiction
N,N-diethyl-3,4-dimethoxybenzamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C13H19NO3/c1-5-14(6-2)13(15)10-7-8-11(16-3)12(9-10)17-4/h7-9H,5-6H2,1-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ZQTJMIZZICSOBJ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCN(CC)C(=O)C1=CC(=C(C=C1)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C13H19NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
70946-18-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
237.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
237.13649347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
237.13649347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
38.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
241
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2019.01.04)
Accession ID
Authors
Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
Instrument
maXis (Bruker Daltonics)
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
10 eV
Fragmentation Mode
CID
Column Name
Waters Atlantis C18 3um 2.1x150mm
Precursor Adduct
[M+H]+
Top 5 Peaks
238.144 999
239.1471 106
165.0548 82
240.1494 10
License
CC BY-NC
Accession ID
Authors
Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
Instrument
maXis (Bruker Daltonics)
Instrument Type
LC-ESI-QTOF
MS Level
MS2
Ionization Mode
POSITIVE
Ionization
ESI
Collision Energy
20 eV
Fragmentation Mode
CID
Column Name
Waters Atlantis C18 3um 2.1x150mm
Precursor Adduct
[M+H]+
Top 5 Peaks
165.055 999
238.1441 229
100.076 94
166.0582 83
239.1472 28
License
CC BY-NC
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.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=ZQTJMIZZICSOBJ-UHFFFAOYSA-N
- ChEBIN,N-Diethyl-3,4-dimethoxybenzamidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:182474
- EPA DSSToxBenzamide, N,N-diethyl-3,4-dimethoxy-https://comptox.epa.gov/dashboard/DTXSID70354880CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank EuropeN,N-Diethyl-3,4-dimethoxybenzamidehttps://massbank.eu/MassBank/Result.jsp?inchikey=ZQTJMIZZICSOBJ-UHFFFAOYSA-N
- 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
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- WikidataN,N-diethyl-3,4-dimethoxybenzamidehttps://www.wikidata.org/wiki/Q63396568
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 387427069https://pubchem.ncbi.nlm.nih.gov/substance/387427069
CONTENTS