An official website of the United States government

Benzamide, N-(2-(4-(7-benzofuranyl)-1-piperazinyl)ethyl)-N-methyl-4-(1-methylethyl)-, hydrochloride

PubChem CID
182858
Structure
Benzamide, N-(2-(4-(7-benzofuranyl)-1-piperazinyl)ethyl)-N-methyl-4-(1-methylethyl)-, hydrochloride_small.png
Benzamide, N-(2-(4-(7-benzofuranyl)-1-piperazinyl)ethyl)-N-methyl-4-(1-methylethyl)-, hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 127519-20-4
  • Benzamide, N-(2-(4-(7-benzofuranyl)-1-piperazinyl)ethyl)-N-methyl-4-(1-methylethyl)-, hydrochloride
  • Befiperide hydrochloride
  • DTXSID70155596
  • DU-29325
Molecular Weight
442.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzamide, N-(2-(4-(7-benzofuranyl)-1-piperazinyl)ethyl)-N-methyl-4-(1-methylethyl)-, hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-N-methyl-4-propan-2-ylbenzamide;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C25H31N3O2.ClH/c1-19(2)20-7-9-22(10-8-20)25(29)26(3)12-13-27-14-16-28(17-15-27)23-6-4-5-21-11-18-30-24(21)23;/h4-11,18-19H,12-17H2,1-3H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(C)C1=CC=C(C=C1)C(=O)N(C)CCN2CCN(CC2)C3=CC=CC4=C3OC=C4.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H32ClN3O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

127519-20-4

2.3.2 DSSTox Substance ID

2.3.3 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
442.0 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
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
441.2183050 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
441.2183050 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
39.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
553
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
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 Classification

6.1 ChemIDplus

6.2 EPA DSSTox Classification

7 Information Sources

  1. ChemIDplus
    Benzamide, N-(2-(4-(7-benzofuranyl)-1-piperazinyl)ethyl)-N-methyl-4-(1-methylethyl)-, hydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0127519204
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    Benzamide, N-(2-(4-(7-benzofuranyl)-1-piperazinyl)ethyl)-N-methyl-4-(1-methylethyl)-, hydrochloride
    https://comptox.epa.gov/dashboard/DTXSID70155596
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Wikidata
    Benzamide, N-(2-(4-(7-benzofuranyl)-1-piperazinyl)ethyl)-N-methyl-4-(1-methylethyl)-, hydrochloride
    https://www.wikidata.org/wiki/Q83023529
  4. PubChem
CONTENTS