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88451-42-7 | Urea, N-butyl-N'-(2,4-dimethylphenyl)-N-[[4-(heptyloxy)phenyl]methyl]-
CAS No: 88451-42-7 Catalog No: AG004INF MDL No:
Product Description
Catalog Number:
AG004INF
Chemical Name:
Urea, N-butyl-N'-(2,4-dimethylphenyl)-N-[[4-(heptyloxy)phenyl]methyl]-
CAS Number:
88451-42-7
Molecular Formula:
C27H40N2O2
Molecular Weight:
424.6187
IUPAC Name:
1-butyl-3-(2,4-dimethylphenyl)-1-[(4-heptoxyphenyl)methyl]urea
InChI:
InChI=1S/C27H40N2O2/c1-5-7-9-10-11-19-31-25-15-13-24(14-16-25)21-29(18-8-6-2)27(30)28-26-17-12-22(3)20-23(26)4/h12-17,20H,5-11,18-19,21H2,1-4H3,(H,28,30)
InChI Key:
LYQNDBMGVOBKEG-UHFFFAOYSA-N
SMILES:
CCCCN(C(=O)Nc1ccc(cc1C)C)Cc1ccc(cc1)OCCCCCCC
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
424.309g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
424.629g/mol
Monoisotopic Mass:
424.309g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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