5,5-dimethyl-N-(2-phenylethyl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine

• ChemBase ID: 208659
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c(c3c(o1)c(ncn3)NCCc1ccccc1)cc1c(n2)CC(OC1)(C)C
• Canonical SMILES: CC1(C)OCc2c(C1)nc1c(c2)c2c(o1)c(NCCc1ccccc1)ncn2
• InChI: InChI=1S/C22H22N4O2/c1-22(2)11-17-15(12-27-22)10-16-18-19(28-21(16)26-17)20(25-13-24-18)23-9-8-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: VCMXYPCLLVHZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-N-(2-phenylethyl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine
• IUPAC Traditional name: 5,5-dimethyl-N-(2-phenylethyl)-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,8,11(16),12,14-hexaen-15-amine

Database IDs

• PubChem SID: 164264569
• PubChem CID: 1784919

CALCULATED PROPERTIES

• Acid pKa: 16.18597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4863424
• LogD (pH = 7.4): 3.4863865
• Log P: 3.486387
• Molar Refractivity: 108.5456 cm^3
• Polarizability: 42.326126 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds