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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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USDMF

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Chemistry

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Also known as: 57645-91-7

Molecular Formula

C₂₃H₂₈ClN₃O₆

Molecular Weight

477.9 g/mol

InChI Key

JYPNMWONPFJUBT-UHFFFAOYSA-N

1 2D Structure

Clebopride Malate

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 Formula	C₂₃H₂₈ClN₃O₆
Molecular Weight	477.9 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	477.1666633 g/mol
Monoisotopic Mass	477.1666633 g/mol
Topological Polar Surface Area	142 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	533
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2