tert-Butyl Cetirizine

The tert-Butyl cetirizine, with the CAS registry number 335017-46-4, is also known as Acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-,1,1-dimethylethyl ester (9CI). It belongs to the product categories of Aromatics Compounds; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₂₅H₃₃ClN₂O₃ and molecular weight is 444.99. What's more, its systematic name is 2-Methyl-2-propanyl (2-{4-[(4-chlorophenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)acetate. 

Physical properties of tert-Butyl cetirizine are: (1)ACD/LogP: 4.421; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 4.36; (5)ACD/BCF (pH 5.5): 99.01; (6)ACD/BCF (pH 7.4): 1162.01; (7)ACD/KOC (pH 5.5): 444.42; (8)ACD/KOC (pH 7.4): 5215.74; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 42.01 Å²; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 124.652 cm³; (15)Molar Volume: 389.177 cm³; (16)Polarizability: 49.416×10^-24cm³; (17)Surface Tension: 43.3790016174316 dyne/cm; (18)Density: 1.143 g/cm³; (19)Flash Point: 276.646 °C; (20)Enthalpy of Vaporization: 80.989 kJ/mol; (21)Boiling Point: 533.823 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)COCCN3CCN(C(c1ccc(Cl)cc1)c2ccccc2)CC3
(2)Std. InChI: InChI=1S/C25H33ClN2O3/c1-25(2,3)31-23(29)19-30-18-17-27-13-15-28(16-14-27)24(20-7-5-4-6-8-20)21-9-11-22(26)12-10-21/h4-12,24H,13-19H2,1-3H3
(3)Std. InChIKey: CRBIKYGPQWQMAG-UHFFFAOYSA-N