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88468-00-2 | Benzoic acid, 4-[[[[(4-butylphenyl)methyl]heptylamino]carbonyl]amino]-
CAS No: 88468-00-2 Catalog No: AG004C87 MDL No:
Product Description
Catalog Number:
AG004C87
Chemical Name:
Benzoic acid, 4-[[[[(4-butylphenyl)methyl]heptylamino]carbonyl]amino]-
CAS Number:
88468-00-2
Molecular Formula:
C26H36N2O3
Molecular Weight:
424.5756
IUPAC Name:
4-[[(4-butylphenyl)methyl-heptylcarbamoyl]amino]benzoic acid
InChI:
InChI=1S/C26H36N2O3/c1-3-5-7-8-9-19-28(20-22-13-11-21(12-14-22)10-6-4-2)26(31)27-24-17-15-23(16-18-24)25(29)30/h11-18H,3-10,19-20H2,1-2H3,(H,27,31)(H,29,30)
InChI Key:
GIJJFNANSWNHFF-UHFFFAOYSA-N
SMILES:
CCCCCCCN(C(=O)Nc1ccc(cc1)C(=O)O)Cc1ccc(cc1)CCCC
Properties
Complexity:
509
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
424.273g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
424.585g/mol
Monoisotopic Mass:
424.273g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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