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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

CAS 110925-92-3
1 2D Structure

CAS 110925-92-3

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

BUILDING BLOCK

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