CAS 506427-91-4

1 2D Structure

CAS 506427-91-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate

2.1.2 InChI

InChI=1S/C23H35Cl2N3O2/c1-23(2,3)30-22(29)26-18-9-7-17(8-10-18)11-12-27-13-15-28(16-14-27)20-6-4-5-19(24)21(20)25/h4-6,17-18H,7-16H2,1-3H3,(H,26,29)

2.1.3 InChI Key

LDQCWGIXZGDJNL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 506427-91-4

2. Chembl3085821

3. Chembl3085824

4. Tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate

5. Tert-butyl ((1r,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate

6. Schembl1318485

7. Schembl4087769

8. Schembl18950680

9. Dtxsid901116938

10. Bdbm50443096

11. Bdbm50443099

12. Cs-0008601

13. Tert-butyl (cis-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate

14. Tert-butyl (trans-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate

15. 1,1-dimethylethyl N-[trans-4-[2-[4-(2,3-dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]carbamate

16. Tert-butyl((1r,4r)-4-(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)cyclohexyl)carbamate

2.3 Create Date

2010-11-01

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₅Cl₂N₃O₂
Molecular Weight	456.4 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	455.2106328 g/mol
Monoisotopic Mass	455.2106328 g/mol
Topological Polar Surface Area	44.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	541
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	1

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