4-[2-(methylamino)acetyl]piperazine-1-carbaldehyde

• ChemBase ID: 123848
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: N1(C(=O)CNC)CCN(C=O)CC1
• Canonical SMILES: CNCC(=O)N1CCN(CC1)C=O
• InChI: InChI=1S/C8H15N3O2/c1-9-6-8(13)11-4-2-10(7-12)3-5-11/h7,9H,2-6H2,1H3
• InChIKey: NMXJXPZISXPVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylamino)acetyl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[2-(methylamino)acetyl]piperazine-1-carbaldehyde
• Synonyms: 4-(2-(methylamino)acetyl)piperazine-1-carbaldehyde

Database IDs

• PubChem SID: 162218201
• PubChem CID: 49651902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.025047
• LogD (pH = 7.4): -3.4735518
• Log P: -2.0491705
• Molar Refractivity: 48.2244 cm^3
• Polarizability: 18.72639 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true