An official website of the United States government

1,1-diethoxyethane;N-phenylpyridine-4-carboxamide

PubChem CID
67834279
Structure
1,1-diethoxyethane;N-phenylpyridine-4-carboxamide_small.png
Molecular Formula
Synonyms
SCHEMBL9370150
Molecular Weight
316.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2012-11-30
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,1-diethoxyethane;N-phenylpyridine-4-carboxamide.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1-diethoxyethane;N-phenylpyridine-4-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C12H10N2O.C6H14O2/c15-12(10-6-8-13-9-7-10)14-11-4-2-1-3-5-11;1-4-7-6(3)8-5-2/h1-9H,(H,14,15);6H,4-5H2,1-3H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

NOFSWAWVGCPAMM-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCOC(C)OCC.C1=CC=C(C=C1)NC(=O)C2=CC=NC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H24N2O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
316.17869263 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
316.17869263 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
60.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
245
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Information Sources

CONTENTS