N-(3-amino-4-fluorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 246505
• Molecular Formular: C14H23Cl2FN4O
• Molecular Mass: 353.2630232
• Monoisotopic Mass: 352.12329496
• SMILES: C(=O)(Nc1cc(c(cc1)F)N)CN1CCN(CC1)CC.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)CC(=O)Nc1ccc(c(c1)N)F.Cl.Cl
• InChI: InChI=1S/C14H21FN4O.2ClH/c1-2-18-5-7-19(8-6-18)10-14(20)17-11-3-4-12(15)13(16)9-11;;/h3-4,9H,2,5-8,10,16H2,1H3,(H,17,20);2*1H
• InChIKey: YFLUTAKCOXBUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide dihydrochloride
• Synonyms: N-(3-amino-4-fluorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide dihydrochloride

Database IDs

• MDL Number: MFCD23144310
• PubChem SID: 164302415
• PubChem CID: 71758009

CALCULATED PROPERTIES

• Acid pKa: 13.642856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7228382
• LogD (pH = 7.4): 0.02229838
• Log P: 0.6201582
• Molar Refractivity: 80.0655 cm^3
• Polarizability: 29.392828 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%