1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide

2.1.2 InChI

InChI=1S/C16H22ClN3O2/c1-18-13-8-15(22-2)11(7-12(13)17)16(21)19-14-9-20-5-3-10(14)4-6-20/h7-8,10,14,18H,3-6,9H2,1-2H3,(H,19,21)

2.1.3 InChI Key

DYMNHNMNXIHEHH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC1=C(C=C(C(=C1)OC)C(=O)NC2CN3CCC2CC3)Cl

2.2 Other Identifiers

2.2.1 UNII

FIR46JMQ5Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Mezacopride [inn]

2. 89613-77-4

3. Fir46jmq5y

4. N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methoxy-4-(methylamino)benzamide

5. Unii-fir46jmq5y

6. Schembl678003

7. Chembl2106741

8. Dtxsid30869026

9. Q27278005

10. (+-)-5-chloro-4-(methylamino)-n-3-quinuclidinyl-o-anisamide

11. (- )-5-chloro-4-(methylamino)-n-3-quinuclidinyl-o-anisamide

12. (+/-)-5-chloro-4-(methylamino)-n-3-quinuclidinyl-o-anisamide

13. N-(1-azabicyclo[2.2.2]oct-3-yl)-5-chloro-2-methoxy-4-methylaminobenzamide

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₂ClN₃O₂
Molecular Weight	323.82 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	323.1400546 g/mol
Monoisotopic Mass	323.1400546 g/mol
Topological Polar Surface Area	53.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	401
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Mezacopride