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113849-19-7 | Urea, N-(4-butylphenyl)-N'-(2-chloroethyl)-
CAS No: 113849-19-7 Catalog No: AG0009WB MDL No:
Product Description
Catalog Number:
AG0009WB
Chemical Name:
Urea, N-(4-butylphenyl)-N'-(2-chloroethyl)-
CAS Number:
113849-19-7
Molecular Formula:
C13H19ClN2O
Molecular Weight:
254.7558
IUPAC Name:
1-(4-butylphenyl)-3-(2-chloroethyl)urea
InChI:
InChI=1S/C13H19ClN2O/c1-2-3-4-11-5-7-12(8-6-11)16-13(17)15-10-9-14/h5-8H,2-4,9-10H2,1H3,(H2,15,16,17)
InChI Key:
AXBTTYKMEHZMOL-UHFFFAOYSA-N
SMILES:
CCCCc1ccc(cc1)NC(=O)NCCCl
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.119g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
254.758g/mol
Monoisotopic Mass:
254.119g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
41.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
Literature
| Title | Journal |
|---|---|
| A comparative molecular field and comparative molecular similarity indices analyses (CoMFA and CoMSIA) of N-phenyl-N'-(2-chloroethyl)ureas targeting the colchicine-binding site as anticancer agents. | Bioorganic & medicinal chemistry 20080215 |
| Antimitotic antitumor agents: synthesis, structure-activity relationships, and biological characterization of N-aryl-N'-(2-chloroethyl)ureas as new selective alkylating agents. | Journal of medicinal chemistry 20010301 |
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