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85984-40-3 | Butanedioic acid, compd. with 1-(1-(2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methylethyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one
CAS No: 85984-40-3 Catalog No: AG004M6L MDL No:
Product Description
Catalog Number:
AG004M6L
Chemical Name:
Butanedioic acid, compd. with 1-(1-(2-(3,4-dimethoxyphenyl)-2-hydroxy-1-methylethyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one
CAS Number:
85984-40-3
Molecular Formula:
C27H35N3O8
Molecular Weight:
529.5821
IUPAC Name:
butanedioic acid;3-[1-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
InChI:
InChI=1S/C23H29N3O4.C4H6O4/c1-15(22(27)16-8-9-20(29-2)21(14-16)30-3)25-12-10-17(11-13-25)26-19-7-5-4-6-18(19)24-23(26)28;5-3(6)1-2-4(7)8/h4-9,14-15,17,22,27H,10-13H2,1-3H3,(H,24,28);1-2H2,(H,5,6)(H,7,8)
InChI Key:
WWNGRHSPCGEYCJ-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(=O)O.COc1cc(ccc1OC)C(C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C)O
Properties
Complexity:
675
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
529.242g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
529.59g/mol
Monoisotopic Mass:
529.242g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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