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CHEMISTRY

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Chemistry

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Also known as: 5156-58-1, Benzyl fentanyl hydrochloride, Ecf9jw6j8q, Benzylfentanyl hydrochloride, Benzyl fentanyl (hydrochloride), Propionanilide, n-(1-benzyl-4-piperidyl)-, hydrochloride

Molecular Formula

C₂₁H₂₇ClN₂O

Molecular Weight

358.9 g/mol

InChI Key

IHEUGHQOXFVWOX-UHFFFAOYSA-N

FDA UNII

ECF9JW6J8Q

CAS 5156-58-1

1 2D Structure

CAS 5156-58-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-benzylpiperidin-4-yl)-N-phenylpropanamide;hydrochloride

2.1.2 InChI

InChI=1S/C21H26N2O.ClH/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18;/h3-12,20H,2,13-17H2,1H3;1H

2.1.3 InChI Key

IHEUGHQOXFVWOX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3.Cl

2.2 Other Identifiers

2.2.1 UNII

ECF9JW6J8Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Benzylfentanyl

2. Benzylfentanyl Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. 5156-58-1

2. Benzyl Fentanyl Hydrochloride

3. Ecf9jw6j8q

4. Benzylfentanyl Hydrochloride

5. Benzyl Fentanyl (hydrochloride)

6. Propionanilide, N-(1-benzyl-4-piperidyl)-, Hydrochloride

7. N-(1-benzylpiperidin-4-yl)-n-phenylpropanamide;hydrochloride

8. N-phenyl-n-[1-(phenylmethyl)-4-piperidinyl]-propanamide,monohydrochloride

9. Ncgc00247689-01

10. Unii-ecf9jw6j8q

11. Dsstox_cid_28859

12. Dsstox_rid_83128

13. Dsstox_gsid_48933

14. Chembl2361433

15. Dtxsid4048933

16. Tox21_112839

17. Akos038556156

18. Cas-5156-58-1

2.4 Create Date

2012-10-06

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₇ClN₂O
Molecular Weight	358.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	358.1811912 g/mol
Monoisotopic Mass	358.1811912 g/mol
Topological Polar Surface Area	23.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	377
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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