CAS 61086-13-3

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;oxalic acid

2.1.2 InChI

InChI=1S/C23H30N2O2.C2H2O4/c1-3-22(26)25(21-12-8-5-9-13-21)23(19-27-2)14-16-24(17-15-23)18-20-10-6-4-7-11-20;3-1(4)2(5)6/h4-13H,3,14-19H2,1-2H3;(H,3,4)(H,5,6)

2.1.3 InChI Key

AFLKBESYVTWUMU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CC3=CC=CC=C3)COC.C(=O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 61086-13-3

2. Einecs 262-597-6

3. Dtxsid30209963

4. N-[4-(methoxymethyl)-1-(phenylmethyl)-4-piperidinyl]-n-phenylpropanamide Ethanedioate

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₂N₂O₆
Molecular Weight	456.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	456.22603674 g/mol
Monoisotopic Mass	456.22603674 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	519
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

Technical details about CAS 61086-13-3, learn more about the structure, uses, toxicity, action, side effects and more

Chemistry

2 End Use API

10 Related Intermediates

Manufacturers/Suppliers

2 Suppliers

CAS 61086-13-3