1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)

2.1.3 InChI Key

DBQMQBCSKXTCIJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1COC2=CC(=C(C=C2C(=O)NC3CN4CCC3CC4)Cl)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Las 30451

2. Las-30451

3. N-(1-azabicyclo(2.2.2)oct-3-yl)-2-cyclopropylmethoxy-4-amino-5-chlorobenzamide

4. Pancopride, (+-)-isomer

2.2.2 Depositor-Supplied Synonyms

1. 121650-80-4

2. Las 30451

3. 4-amino-n-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-(cyclopropylmethoxy)benzamide

4. 4-amino-5-chloro-2-(cyclopropylmethoxy)-n-(quinuclidin-3-yl)benzamide

5. Las-30451

6. Pancopride (usan/inn)

7. Schembl120427

8. Chembl2107188

9. Dtxsid70923732

10. Chebi:177586

11. Cs-6681

12. 4-amino-n-(1-azabicyclo[2.2.2]octan-8-yl)-5-chloro-2-(cyclopropylmethoxy)benzamide

13. 121243-20-7

14. Hy-19684

15. D05348

16. N-(1-azabicyclo[2.2.2]oct-3-yl)-2-cyclopropylmethoxy-4-amino-5-chlorobenzamide

17. 4-amino-n-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-(cyclopropylmethoxy)benzene-1-carboximidic Acid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄ClN₃O₂
Molecular Weight	349.9 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	349.1557047 g/mol
Monoisotopic Mass	349.1557047 g/mol
Topological Polar Surface Area	67.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	465
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

Pancopride