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2D Structure
Also known as: Roxatidine oxalate, 110925-92-3, 2-hydroxy-n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide;oxalic acid, Roxtidine oxalate?, Dtxsid90718667, Bcp11161
Molecular Formula
C19H28N2O7
Molecular Weight
396.4  g/mol
InChI Key
SRDQKICJPUSODU-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-hydroxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide;oxalic acid
2.1.2 InChI
InChI=1S/C17H26N2O3.C2H2O4/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19;3-1(4)2(5)6/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21);(H,3,4)(H,5,6)
2.1.3 InChI Key
SRDQKICJPUSODU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO.C(=O)(C(=O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Roxatidine Oxalate

2. 110925-92-3

3. 2-hydroxy-n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide;oxalic Acid

4. Roxtidine Oxalate?

5. Dtxsid90718667

6. Bcp11161

7. Akos015909794

8. Ab43361

9. 2-hydroxy-n-(3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)acetamide Oxalate

10. Ac-26445

11. Ds-017735

12. Ft-0674471

13. C90366

14. Oxalic Acid--2-hydroxy-n-(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)acetamide (1/1)

2.3 Create Date
2012-03-22
3 Chemical and Physical Properties
Molecular Weight 396.4 g/mol
Molecular Formula C19H28N2O7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass396.18965124 g/mol
Monoisotopic Mass396.18965124 g/mol
Topological Polar Surface Area136 Ų
Heavy Atom Count28
Formal Charge0
Complexity391
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2