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2D Structure
Also known as: 57645-91-7
Molecular Formula
C23H28ClN3O6
Molecular Weight
477.9  g/mol
InChI Key
JYPNMWONPFJUBT-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;propanedioic acid
2.1.2 InChI
InChI=1S/C20H24ClN3O2.C3H4O4/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;4-2(5)1-3(6)7/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1H2,(H,4,5)(H,6,7)
2.1.3 InChI Key
JYPNMWONPFJUBT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N.C(C(=O)O)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 57645-91-7

2.3 Create Date
2011-05-03
3 Chemical and Physical Properties
Molecular Weight 477.9 g/mol
Molecular Formula C23H28ClN3O6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass477.1666633 g/mol
Monoisotopic Mass477.1666633 g/mol
Topological Polar Surface Area142 Ų
Heavy Atom Count33
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2