CAS 17526-94-2

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Also known as: 17526-94-2, 3,3'-(4-methylbenzene-1,3-diyl)bis(1,1-dimethylurea), 3-[3-(dimethylcarbamoylamino)-4-methylphenyl]-1,1-dimethylurea, 22x7s855o6, Nsc-375994, 3,3'-(4-methyl-1,3-phenylene) bis (1,1-dimethylurea)

Molecular Formula

C₁₃H₂₀N₄O₂

Molecular Weight

264.32 g/mol

InChI Key

KDQTUCKOAOGTLT-UHFFFAOYSA-N

FDA UNII

22X7S855O6

1 2D Structure

CAS 17526-94-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-(dimethylcarbamoylamino)-4-methylphenyl]-1,1-dimethylurea

2.1.2 InChI

InChI=1S/C13H20N4O2/c1-9-6-7-10(14-12(18)16(2)3)8-11(9)15-13(19)17(4)5/h6-8H,1-5H3,(H,14,18)(H,15,19)

2.1.3 InChI Key

KDQTUCKOAOGTLT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)NC(=O)N(C)C)NC(=O)N(C)C

2.2 Other Identifiers

2.2.1 UNII

22X7S855O6

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 17526-94-2

2. 3,3'-(4-methylbenzene-1,3-diyl)bis(1,1-dimethylurea)

3. 3-[3-(dimethylcarbamoylamino)-4-methylphenyl]-1,1-dimethylurea

4. 22x7s855o6

5. Nsc-375994

6. 3,3'-(4-methyl-1,3-phenylene) Bis (1,1-dimethylurea)

7. Urea, N,n''-(4-methyl-1,3-phenylene)bis(n',n'-dimethyl-

8. N,n''-(4-methyl-1,3-phenylene)bis(n',n'-dimethylurea)

9. 3,3'-(4-methyl-1,3-phenylene) Bis(1,1-dimethylurea)

10. 3,3/'-(4-methyl-1,3-phenylene) Bis (1,1-dimethylurea)

11. N,n''-(4-methyl-1,3-phenylene)bis[n',n'-dimethylurea]

12. Unii-22x7s855o6

13. Einecs 241-523-6

14. 2,4-bis(3,3-dimethylureido)toluene

15. Nsc375994

16. Nsc 375994

17. Ec 241-523-6

18. Dsstox_cid_24606

19. Dsstox_rid_80346

20. Dsstox_gsid_44606

21. Schembl138240

22. Chembl3186043

23. Dtxsid0044606

24. Urea,n,n''-(4-methyl-1,3-phenylene)bis[n',n'-dimethyl-

25. Zinc395074

26. Amy28670

27. Tox21_302673

28. U 410m

29. Akos015961000

30. Ncgc00256865-01

31. Ac-12734

32. As-75554

33. Cas-17526-94-2

34. Cs-0448453

35. Ft-0726230

36. 2,4-tolylenebis(n',n'-dimethylurea)

37. 2,4-bis(dimethylaminocarbonylamino)toluene

38. N,n'-bis(dimethylcarbamoyl)-2,4-toluidine

39. 1,1'-(4-methyl-m-phenylene)bis(3,3-dimethylurea)

40. 1,-(4-methyl-1,3-phenylene)bis(3,3-dimethylurea)

41. Q27253683

42. N,n''-(4-methyl-m-phenylene)bis(n',n'-dimethylurea)

43. 1,1'-(4-methyl-m-phenylene)bis(3,3'-dimethylurea)

44. N,n-(4-methyl-1,3-phenylene) Bis(n',n'-dimethylurea)

45. Urea, 1,1'-(4-methyl-m-phenylene)bis(3,3-dimethyl-

46. 3-(5-(dimethylcarbamoylamino)-2-methylphenyl)-1,1-dimethyl Urea

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₀N₄O₂
Molecular Weight	264.32 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	264.15862589 g/mol
Monoisotopic Mass	264.15862589 g/mol
Topological Polar Surface Area	64.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	331
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	1