CAS 1034975-35-3

1 2D Structure

CAS 1034975-35-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

2.1.2 InChI

InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)13-6-5-12(11-14(13)17)19-9-7-18(4)8-10-19/h5-6,11H,7-10,17H2,1-4H3

2.1.3 InChI Key

DIFVPEGUJIXKOC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)C1=C(C=C(C=C1)N2CCN(CC2)C)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1034975-35-3

2. Tert-butyl 2-amino-4-(4-methyl-1-piperazinyl)benzoate

3. Mfcd26384463

4. Schembl589358

5. Tert-butyl2-amino-4-(4-methyl-1-piperazinyl)benzoate

6. Bcp30769

7. Akos032961177

8. As-69159

9. Sy060689

10. Cs-0059763

11. W16873

12. A921415

13. A1-14364

14. T-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

15. Tert-butyl2-amino-4-(4-methylpiperazin-1-yl)benzoate

16. 2-amino-4-(4-methyl-piperazin-1-yl)-benzoic Acid Tert-butyl Ester

17. Tert-butyl 2-amino-4-(4-methyl-1-piperazinyl)benzoate Pound>>t-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₅N₃O₂
Molecular Weight	291.39 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	291.19467705 g/mol
Monoisotopic Mass	291.19467705 g/mol
Topological Polar Surface Area	58.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	359
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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