2-[4-(2-methoxyethyl)piperazine-1-carbonyl]aniline

• ChemBase ID: 279635
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C(=O)(c1c(N)cccc1)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1ccccc1N
• InChI: InChI=1S/C14H21N3O2/c1-19-11-10-16-6-8-17(9-7-16)14(18)12-4-2-3-5-13(12)15/h2-5H,6-11,15H2,1H3
• InChIKey: AHMABDPUFCPQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyethyl)piperazine-1-carbonyl]aniline
• IUPAC Traditional name: 2-[4-(2-methoxyethyl)piperazine-1-carbonyl]aniline
• Synonyms: 2-{[4-(2-methoxyethyl)piperazin-1-yl]carbonyl}aniline

Database IDs

• MDL Number: MFCD08444659
• PubChem SID: 164335545
• PubChem CID: 16228123

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40849465
• LogD (pH = 7.4): 0.7989489
• Log P: 0.89245635
• Molar Refractivity: 76.7238 cm^3
• Polarizability: 28.684357 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.799

Product Information

• Purity: 95%