CAS 170749-59-4

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Also known as: 170749-59-4, 1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate, 1-benzidlilazetidin-3-yl-3-amino-3-iminopropanoate monoacetate, 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate acetate, Acetic acid;(1-benzhydrylazetidin-3-yl) 3-amino-3-iminopropanoate, Mfcd09032928

Molecular Formula

C₂₁H₂₅N₃O₄

Molecular Weight

383.4 g/mol

InChI Key

DCGRISOXIFQLPD-UHFFFAOYSA-N

1 2D Structure

CAS 170749-59-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

acetic acid;(1-benzhydrylazetidin-3-yl) 3-amino-3-iminopropanoate

2.1.2 InChI

InChI=1S/C19H21N3O2.C2H4O2/c20-17(21)11-18(23)24-16-12-22(13-16)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2(3)4/h1-10,16,19H,11-13H2,(H3,20,21);1H3,(H,3,4)

2.1.3 InChI Key

DCGRISOXIFQLPD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)O.C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)CC(=N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 170749-59-4

2. 1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate Acetate

3. 1-benzidlilazetidin-3-yl-3-amino-3-iminopropanoate Monoacetate

4. 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate Acetate

5. Acetic Acid;(1-benzhydrylazetidin-3-yl) 3-amino-3-iminopropanoate

6. Mfcd09032928

7. 116574-10-8

8. Propanoic Acid, 3-amino-3-imino-, 1-(diphenylmethyl)-3-azetidinyl Ester, Acetate (1:)

9. Schembl3326188

10. Dtxsid10670031

11. 1-benzidlilazetidin-3-yl-3-amino-3-iminopropanoatemonoacetate

12. Bcp23238

13. Akos015918376

14. Ac-4736

15. Sb11037

16. As-33900

17. Sy003252

18. Am20030138

19. Cs-0054000

20. Ft-0654535

21. 749b594

22. A811233

23. Q-103484

24. Amidinoacetic Acid (1-benzhydryl-3-azetidinyl) Ester Acetate

25. Acetic Acid--1-(diphenylmethyl)azetidin-3-yl 3-amino-3-iminopropanoate (1/1)

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₅N₃O₄
Molecular Weight	383.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	383.18450629 g/mol
Monoisotopic Mass	383.18450629 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	449
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