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 Formula	C₁₉H₂₈N₂O₇
Molecular Weight	396.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	396.18965124 g/mol
Monoisotopic Mass	396.18965124 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	391
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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