N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide dihydrochloride

• ChemBase ID: 154859
• Molecular Formular: C24H35Cl2N3O2
• Molecular Mass: 468.4596
• Monoisotopic Mass: 467.21063274
• SMILES: CC(C)(C)NC(=O)C(CN1CCN(CC1)c1ccccc1OC)c1ccccc1.Cl.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC(C(=O)NC(C)(C)C)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C24H33N3O2.2ClH/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4;;/h5-13,20H,14-18H2,1-4H3,(H,25,28);2*1H
• InChIKey: VJGZNBYDSDEOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide dihydrochloride
• IUPAC Traditional name: N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide dihydrochloride
• Synonyms: 3-[4-(2-Methoxyphenyl)piperazin-1-yl]-2-phenyl-N-tert-butyl-propanamide dihydrochloride;; N-tert-Butyl-3-(4-(2-methoxyphenyl)-piperazin-1-yl) -2-phenylpropanamide dihydrochloride; WAY-100135

Database IDs

• CAS Number: 149055-79-8
• MDL Number: MFCD00903910
• PubChem SID: 162248997
• PubChem CID: 14801905

CALCULATED PROPERTIES

• Acid pKa: 15.477371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.06703
• LogD (pH = 7.4): 2.8393636
• Log P: 3.6332173
• Molar Refractivity: 118.9779 cm^3
• Polarizability: 45.85672 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H33N3O2 · 2HCl

DETAILS

Sigma Aldrich - W1895

Biochem/physiol Actions
WAY-100135 is a potent, selective 5-HT1A receptor antagonist (IC50 = 15 nM). It is selective over 5-HT1B, 1C, 2,α1, α2 and D2 receptors (IC50 > 1000 nM).