N-(azepan-4-yl)-3-methoxy-N-methylbenzamide

• ChemBase ID: 38228
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(N(C1CCNCCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(C1CCNCCC1)C
• InChI: InChI=1S/C15H22N2O2/c1-17(13-6-4-9-16-10-8-13)15(18)12-5-3-7-14(11-12)19-2/h3,5,7,11,13,16H,4,6,8-10H2,1-2H3
• InChIKey: LRLFCVCWYSXXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(azepan-4-yl)-3-methoxy-N-methylbenzamide
• IUPAC Traditional name: N-(azepan-4-yl)-3-methoxy-N-methylbenzamide
• Synonyms: N-Azepan-4-yl-3-methoxy-N-methyl-benzamide

Database IDs

• MDL Number: MFCD12028500
• PubChem SID: 161001535
• PubChem CID: 46737103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9572232
• LogD (pH = 7.4): -1.5095692
• Log P: 1.2746879
• Molar Refractivity: 76.194 cm^3
• Polarizability: 29.363865 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false