CAS 654084-41-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-5-chloro-2-methoxy-N-(piperidin-4-ylmethyl)benzamide;hydrochloride

2.1.2 InChI

InChI=1S/C14H20ClN3O2.ClH/c1-20-13-7-12(16)11(15)6-10(13)14(19)18-8-9-2-4-17-5-3-9;/h6-7,9,17H,2-5,8,16H2,1H3,(H,18,19);1H

2.1.3 InChI Key

AGVUBESCBQMUAO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=C(C=C1C(=O)NCC2CCNCC2)Cl)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 654084-41-0

2. 4-amino-5-chloro-2-methoxy-n-(piperidin-4-ylmethyl)benzamide;hydrochloride

3. Schembl726793

4. Dtxsid80735767

5. Mfcd23135408

6. 4-amino-5-chloro-2-methoxy-n-(piperidin-4-ylmethyl)benzamidehydrochloride

7. Akos016004342

8. Ds-3741

9. Cs-0150646

10. 4-amino-5-chloro-2-methoxy-n-(piperidin-4-ylmethyl)-benzamide Hydrochloride

11. 4-amino-5-chloro-2-methoxy-n-(piperidin-4-ylmethyl)benzamide Hcl

12. 4-amino-5-chloro-2-methoxy-n-[(piperidin-4-yl)methyl]benzamide--hydrogen Chloride (1/1)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₁Cl₂N₃O₂
Molecular Weight	334.2 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	333.1010823 g/mol
Monoisotopic Mass	333.1010823 g/mol
Topological Polar Surface Area	76.4 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	324
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

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