N-ethyl-4-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase ID: 51812
• Molecular Formular: C9H19N3O2
• Molecular Mass: 201.26606
• Monoisotopic Mass: 201.14772686
• SMILES: C(=O)(N1CCN(CC1)CCO)NCC
• Canonical SMILES: OCCN1CCN(CC1)C(=O)NCC
• InChI: InChI=1S/C9H19N3O2/c1-2-10-9(14)12-5-3-11(4-6-12)7-8-13/h13H,2-8H2,1H3,(H,10,14)
• InChIKey: PDZZIHDWNDTOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-(2-hydroxyethyl)piperazine-1-carboxamide
• Synonyms: N-Ethyl-4-(2-hydroxyethyl)piperazine-1-carboxamide

Database IDs

• CAS Number: 816456-44-7
• MDL Number: MFCD06410746
• PubChem SID: 162056575
• PubChem CID: 2762425

CALCULATED PROPERTIES

• Acid pKa: 15.290922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.540828
• LogD (pH = 7.4): -1.2858354
• Log P: -1.1789801
• Molar Refractivity: 54.9237 cm^3
• Polarizability: 21.097584 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%