4-{[(3-methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

• ChemBase ID: 71538
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: C12C3C=CC(C1C(=O)N(CNc1cccc(C)c1)C2=O)C1C3C1
• Canonical SMILES: Cc1cccc(c1)NCN1C(=O)C2C(C1=O)C1C=CC2C2C1C2
• InChI: InChI=1S/C19H20N2O2/c1-10-3-2-4-11(7-10)20-9-21-18(22)16-12-5-6-13(15-8-14(12)15)17(16)19(21)23/h2-7,12-17,20H,8-9H2,1H3
• InChIKey: IVAWDFYOOSCURA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.0^2,^6.0^8,^10]dodec-11-ene-3,5-dione
• IUPAC Traditional name: 4-{[(3-methylphenyl)amino]methyl}-4-azatetracyclo[5.3.2.0^2,^6.0^8,^10]dodec-11-ene-3,5-dione
• Synonyms: 2-{[(3-Methylphenyl)amino]methyl}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(3aH)-dione

Database IDs

• PubChem SID: 162103907
• PubChem CID: 3256693

CALCULATED PROPERTIES

• Acid pKa: 17.687647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0520644
• LogD (pH = 7.4): 2.0537229
• Log P: 2.053744
• Molar Refractivity: 88.966 cm^3
• Polarizability: 33.457054 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT