N,N-diethylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 24079
• Molecular Formular: C9H20ClN3O
• Molecular Mass: 221.7276
• Monoisotopic Mass: 221.12948996
• SMILES: N1(C(=O)N(CC)CC)CCNCC1.Cl
• Canonical SMILES: CCN(C(=O)N1CCNCC1)CC.Cl
• InChI: InChI=1S/C9H19N3O.ClH/c1-3-11(4-2)9(13)12-7-5-10-6-8-12;/h10H,3-8H2,1-2H3;1H
• InChIKey: WYKJQAACDAWZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylpiperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N,N-diethylpiperazine-1-carboxamide hydrochloride
• Synonyms: N,N-diethylpiperazine-1-carboxamide hydrochloride; Piperazine-1-carboxylic acid diethylamide hydrochloride

Database IDs

• MDL Number: MFCD07654773
• PubChem SID: 160987386
• PubChem CID: 18590490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5627072
• LogD (pH = 7.4): -0.8493287
• Log P: -0.29144204
• Molar Refractivity: 52.982 cm^3
• Polarizability: 20.4521 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%