• 
  [Synonyms]
  NSC688355
  AIDS150678
  AIDS-150678
  NCI60_031912
  1-(2-Cyano-ethyl)-1-[2-(3,3-dimethyl-1-phenyl-ureido)-ethyl]-3-methyl-urea
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	317.38612 [g/mol]
  Molecular Formula	C16H23N5O2
  XLogP	0.1
  H-Bond Donor	1
  H-Bond Acceptor	3
  Rotatable Bond Count	6
  Tautomer Count	2
  Exact Mass	317.185175
  MonoIsotopic Mass	317.185175
  Topological Polar Surface Area	79.7
  Heavy Atom Count	23
  Formal Charge	0
  Complexity	437
  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

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 1-[2-(2-cyanoethyl-(methylcarbamoyl)amino)ethyl]-3,
  3-dimethyl-1-phenylurea
  Canonical SMILES: CNC(=O)N(CCC#N)CCN(C1=CC=CC=C1)C(=O)N(C)C
  InChI: InChI=1/C16H23N5O2/c1-18-15(22)20(11-7-10-17)12-13-21(16(23)19(2)3)14-8-
  5-4-6-9-14/h4-6,8-9H,7,11-13H2,1-3H3,(H,18,22)/f/h18H