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CAS 61086-13-3
Also known as: 61086-13-3, Einecs 262-597-6, Dtxsid30209963, N-[4-(methoxymethyl)-1-(phenylmethyl)-4-piperidinyl]-n-phenylpropanamide ethanedioate
Molecular Formula
C25H32N2O6
Molecular Weight
456.5  g/mol
InChI Key
AFLKBESYVTWUMU-UHFFFAOYSA-N

1 2D Structure

CAS 61086-13-3

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 Weight 456.5 g/mol
Molecular Formula C25H32N2O6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass456.22603674 g/mol
Monoisotopic Mass456.22603674 g/mol
Topological Polar Surface Area107 Ų
Heavy Atom Count33
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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