N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide dihydrochloride

• ChemBase ID: 49601
• Molecular Formular: C10H23Cl2N3O
• Molecular Mass: 272.21512
• Monoisotopic Mass: 271.12181773
• SMILES: C(=O)(C1CNCCC1)NCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCNC(=O)C1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C10H21N3O.2ClH/c1-13(2)7-6-12-10(14)9-4-3-5-11-8-9;;/h9,11H,3-8H2,1-2H3,(H,12,14);2*1H
• InChIKey: YNTMPLBRECRTGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide dihydrochloride
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide dihydrochloride
• Synonyms: N-[2-(Dimethylamino)ethyl]-3-piperidinecarboxamide dihydrochloride

Database IDs

• MDL Number: MFCD13562568
• PubChem SID: 162054364
• PubChem CID: 53410781

CALCULATED PROPERTIES

• Acid pKa: 16.202929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.6026635
• LogD (pH = 7.4): -3.8360157
• Log P: -0.5284824
• Molar Refractivity: 57.6593 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false