benzyl[2-hydroxy-3-(2,3,4,9-tetrahydro-1H-carbazol-5-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine

• ChemBase ID: 161962
• Molecular Formular: C31H36N2O4
• Molecular Mass: 500.62854
• Monoisotopic Mass: 500.26750764
• SMILES: C1CCc2c(C1)c1c([nH]2)cccc1OCC(CN(CCOc1ccccc1OC)Cc1ccccc1)O
• Canonical SMILES: COc1ccccc1OCCN(Cc1ccccc1)CC(COc1cccc2c1c1CCCCc1[nH]2)O
• InChI: InChI=1S/C31H36N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-4,7-11,14-17,24,32,34H,5-6,12-13,18-22H2,1H3
• InChIKey: OKDXKHYNAUXFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-hydroxy-3-(2,3,4,9-tetrahydro-1H-carbazol-5-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine
• IUPAC Traditional name: benzyl[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine
• Synonyms: 1-[[2-(2-Methoxyphenoxy)ethyl]benzylamino]-3-[(2,3,4,9-tetrahydro-1H-carbazol-5-yl)oxy]-2-propanol; N-Benzyl 6,7,8,9-Tetrahydro Carvedilol

Database IDs

• CAS Number: 1329616-22-9
• PubChem SID: 162256097
• PubChem CID: 71313936

CALCULATED PROPERTIES

• Acid pKa: 14.078101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9402032
• LogD (pH = 7.4): 4.7054543
• Log P: 5.7298455
• Molar Refractivity: 146.731 cm^3
• Polarizability: 58.301834 Å^3
• Polar Surface Area: 66.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B299000

Protected Carvedilol (C184625) derivative.