N,N-diethylpiperazine-1-carboxamide

• ChemBase ID: 17321
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: N1(C(=O)N(CC)CC)CCNCC1
• Canonical SMILES: CCN(C(=O)N1CCNCC1)CC
• InChI: InChI=1S/C9H19N3O/c1-3-11(4-2)9(13)12-7-5-10-6-8-12/h10H,3-8H2,1-2H3
• InChIKey: IWJSZNIFIDAYDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 119-54-0
• MDL Number: MFCD06796284; MFCD07654773
• PubChem SID: 160980628
• PubChem CID: 67067

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

• Partition Coefficient: -0.48
• Hydrophobicity(logP): 1.16

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl