N-[2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl]acetamide

• ChemBase ID: 125706
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: Cc1cc(c(n1CCNC(=O)C)C)C=O
• Canonical SMILES: O=Cc1cc(n(c1C)CCNC(=O)C)C
• InChI: InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)
• InChIKey: ZUQSGZULKDDMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl]acetamide
• IUPAC Traditional name: aloracetam
• Synonyms: Aloracetam

Database IDs

• CAS Number: 119610-26-3
• PubChem SID: 162220056
• PubChem CID: 178134
• Chemspider ID: 155069
• Unique Ingredient Identifier: U0RKZ75D0T
• Wikipedia Title: Aloracetam

CALCULATED PROPERTIES

• Acid pKa: 15.838452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41029364
• LogD (pH = 7.4): 0.4102938
• Log P: 0.4102938
• Molar Refractivity: 59.9905 cm^3
• Polarizability: 22.046656 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Unscheduled