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86764-29-6 | Urea, N'-(3-methylphenyl)-N,N-bis(phenylmethyl)-
CAS No: 86764-29-6 Catalog No: AG004K6M MDL No:
Product Description
Catalog Number:
AG004K6M
Chemical Name:
Urea, N'-(3-methylphenyl)-N,N-bis(phenylmethyl)-
CAS Number:
86764-29-6
Molecular Formula:
C22H22N2O
Molecular Weight:
330.4229
IUPAC Name:
1,1-dibenzyl-3-(3-methylphenyl)urea
InChI:
InChI=1S/C22H22N2O/c1-18-9-8-14-21(15-18)23-22(25)24(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3,(H,23,25)
InChI Key:
UHJPHZVOSRTEMM-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)NC(=O)N(Cc1ccccc1)Cc1ccccc1
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.173g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.431g/mol
Monoisotopic Mass:
330.173g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
32.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship. | Journal of medicinal chemistry 20081127 |
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