4-(3-{4-[3-(morpholin-4-yl)prop-1-yn-1-yl]phenyl}prop-2-yn-1-yl)morpholine

• ChemBase ID: 179795
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C(#Cc1ccc(C#CCN2CCOCC2)cc1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CC#Cc1ccc(cc1)C#CCN1CCOCC1
• InChI: InChI=1S/C20H24N2O2/c1(9-21-11-15-23-16-12-21)3-19-5-7-20(8-6-19)4-2-10-22-13-17-24-18-14-22/h5-8H,9-18H2
• InChIKey: DPLLXVHQUWBLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{4-[3-(morpholin-4-yl)prop-1-yn-1-yl]phenyl}prop-2-yn-1-yl)morpholine
• IUPAC Traditional name: 4-(3-{4-[3-(morpholin-4-yl)prop-1-yn-1-yl]phenyl}prop-2-yn-1-yl)morpholine
• Synonyms: Benzomopine

Database IDs

• CAS Number: 7119-40-6
• PubChem SID: 164235705
• PubChem CID: 686775

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5076183
• LogD (pH = 7.4): 2.348365
• Log P: 2.3667264
• Molar Refractivity: 92.5562 cm^3
• Polarizability: 36.878963 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Application(s): Hypotensive