(3E)-3-{[4-(diethylamino)phenyl]methylidene}-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde

• ChemBase ID: 228925
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: C\1(=C\c2ccc(N(CC)CC)cc2)/C(=C(CC1)C=O)N1CCOCC1
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/1\CCC(=C1N1CCOCC1)C=O)CC
• InChI: InChI=1S/C21H28N2O2/c1-3-22(4-2)20-9-5-17(6-10-20)15-18-7-8-19(16-24)21(18)23-11-13-25-14-12-23/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3/b18-15+
• InChIKey: HVJFSYHDCLRTNJ-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{[4-(diethylamino)phenyl]methylidene}-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde
• IUPAC Traditional name: (3E)-3-{[4-(diethylamino)phenyl]methylidene}-2-(morpholin-4-yl)cyclopent-1-ene-1-carbaldehyde
• Synonyms: 3-(4-Diethylamino-benzylidene)-2-morpholin-4-yl-cyclopent-1-enecarbaldehyde

Database IDs

• MDL Number: MFCD02708611
• PubChem SID: 164284835
• PubChem CID: 2322927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3996325
• LogD (pH = 7.4): 2.783299
• Log P: 2.7906313
• Molar Refractivity: 105.9094 cm^3
• Polarizability: 39.12892 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%