1-(3-aminopropyl)-4-ethylpiperazine-2,3-dione

• ChemBase ID: 263344
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: C1(=O)C(=O)N(CCN1CCCN)CC
• Canonical SMILES: NCCCN1CCN(C(=O)C1=O)CC
• InChI: InChI=1S/C9H17N3O2/c1-2-11-6-7-12(5-3-4-10)9(14)8(11)13/h2-7,10H2,1H3
• InChIKey: LPUOZJVIKKJIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-4-ethylpiperazine-2,3-dione
• IUPAC Traditional name: 1-(3-aminopropyl)-4-ethylpiperazine-2,3-dione
• Synonyms: 1-(3-aminopropyl)-4-ethylpiperazine-2,3-dione

Database IDs

• MDL Number: MFCD13196048
• PubChem SID: 164319254
• PubChem CID: 12542738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.543193
• LogD (pH = 7.4): -3.818883
• Log P: -1.5346736
• Molar Refractivity: 53.2646 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.074

Product Information

• Purity: 95%