4-({2-[4-(2-methoxyacetyl)piperazin-1-yl]ethyl}amino)-2H-chromen-2-one hydrochloride

• ChemBase ID: 224327
• Molecular Formular: C18H24ClN3O4
• Molecular Mass: 381.85386
• Monoisotopic Mass: 381.14553394
• SMILES: c1c(c2c(oc1=O)cccc2)NCCN1CCN(C(=O)COC)CC1.Cl
• Canonical SMILES: COCC(=O)N1CCN(CC1)CCNc1cc(=O)oc2c1cccc2.Cl
• InChI: InChI=1S/C18H23N3O4.ClH/c1-24-13-17(22)21-10-8-20(9-11-21)7-6-19-15-12-18(23)25-16-5-3-2-4-14(15)16;/h2-5,12,19H,6-11,13H2,1H3;1H
• InChIKey: OBYRAADUVXJZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[4-(2-methoxyacetyl)piperazin-1-yl]ethyl}amino)-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 4-({2-[4-(2-methoxyacetyl)piperazin-1-yl]ethyl}amino)chromen-2-one hydrochloride

Database IDs

• PubChem SID: 164280237
• PubChem CID: 52994292

CALCULATED PROPERTIES

• Acid pKa: 19.813326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.95685947
• LogD (pH = 7.4): -0.2777124
• Log P: -0.25625092
• Molar Refractivity: 94.6668 cm^3
• Polarizability: 36.127846 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds