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2,2-Diphenyl-2-methoxyacetic acid 2-(diethylamino)propyl ester hydrochloride

PubChem CID
14998
Structure
2,2-Diphenyl-2-methoxyacetic acid 2-(diethylamino)propyl ester hydrochloride_small.png
2,2-Diphenyl-2-methoxyacetic acid 2-(diethylamino)propyl ester hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 2,2-Diphenyl-2-methoxyacetic acid 2-(diethylamino)propyl ester hydrochloride
  • 1421-08-5
  • ACETIC ACID, 2,2-DIPHENYL-2-METHOXY-, 2-(DIETHYLAMINO)PROPYL ESTER HYDROCHLORIDE
Molecular Weight
391.9 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,2-Diphenyl-2-methoxyacetic acid 2-(diethylamino)propyl ester hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl-[1-(2-methoxy-2,2-diphenylacetyl)oxypropan-2-yl]azanium;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C22H29NO3.ClH/c1-5-23(6-2)18(3)17-26-21(24)22(25-4,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,18H,5-6,17H2,1-4H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC[NH+](CC)C(C)COC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OC.[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H30ClNO3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

1421-08-5

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
391.9 g/mol
Reference
Computed by PubChem 2.2 (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
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
391.1914215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
391.1914215 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
40 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
392
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
1
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 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Acetic acid, 2,2-diphenyl-2-methoxy-, 2-(diethylamino)propyl ester hydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0001421085
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. Wikidata
    2-(Diethylamino)propyl methoxy(diphenyl)acetate--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82906891
  3. PubChem
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