N,N-diethyl-4-{[(1E)-3-methanehydrazonoyl-2-(morpholin-4-yl)cyclopent-2-en-1-ylidene]methyl}aniline

• ChemBase ID: 230461
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C\1(=C\c2ccc(N(CC)CC)cc2)/C(=C(CC1)/C=N/N)N1CCOCC1
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/1\CCC(=C1N1CCOCC1)/C=N/N)CC
• InChI: InChI=1S/C21H30N4O/c1-3-24(4-2)20-9-5-17(6-10-20)15-18-7-8-19(16-23-22)21(18)25-11-13-26-14-12-25/h5-6,9-10,15-16H,3-4,7-8,11-14,22H2,1-2H3/b18-15+,23-16+
• InChIKey: WKWBLESKNUGSMS-WINQIOIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-{[(1E)-3-methanehydrazonoyl-2-(morpholin-4-yl)cyclopent-2-en-1-ylidene]methyl}aniline
• IUPAC Traditional name: N,N-diethyl-4-{[(1E)-3-methanehydrazonoyl-2-(morpholin-4-yl)cyclopent-2-en-1-ylidene]methyl}aniline
• Synonyms: Diethyl-[4-(3-hydrazonomethyl-2-morpholin-4-yl-cyclopent-2-enylidenemethyl)-phenyl]-amine

Database IDs

• MDL Number: MFCD02708613
• PubChem SID: 164286371
• PubChem CID: 9632938

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0028909736
• LogD (pH = 7.4): 2.3109207
• Log P: 2.506817
• Molar Refractivity: 112.4506 cm^3
• Polarizability: 41.21737 Å^3
• Polar Surface Area: 54.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%