4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)aniline

• ChemBase ID: 224859
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1ccc(N)cc1
• Canonical SMILES: COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C20H22N2O3/c1-22-9-8-14-11-18(24-2)19(25-3)12-15(14)10-17(22)20(23)13-4-6-16(21)7-5-13/h4-7,10-12H,8-9,21H2,1-3H3
• InChIKey: OFFHTQZSLHUWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)aniline
• IUPAC Traditional name: 4-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)aniline

Database IDs

• PubChem SID: 164280769
• PubChem CID: 52905387

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4245596
• LogD (pH = 7.4): 2.4454622
• Log P: 2.445735
• Molar Refractivity: 101.5076 cm^3
• Polarizability: 37.354443 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds