N,N-diethylpiperidine-3-carboxamide

• ChemBase ID: 106954
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: CCN(CC)C(=O)C1CCCNC1
• Canonical SMILES: CCN(C(=O)C1CCCNC1)CC
• InChI: InChI=1S/C10H20N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h9,11H,3-8H2,1-2H3
• InChIKey: ZXQKYQVJDRTTLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: nipecotamide, N,N-diethyl-
• Synonyms: N,N-DIETHYLNIPECOTAMIDE; N,N-Diethyl-3-piperidinecarboxamide; Piperidine-3-carboxylic acid diethylamide; N,N-Diethylnipecotamide; N,N-diethylpiperidine-3-carboxamide hydrochloride; N,N-二乙基尼哌丁酰胺

Database IDs

• CAS Number: 3367-95-1
• EC Number: 222-136-1
• MDL Number: MFCD11615736; MFCD00005990
• PubChem SID: 162092928; 24866122
• PubChem CID: 18793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7958312
• LogD (pH = 7.4): -1.7773994
• Log P: 0.39016506
• Molar Refractivity: 54.0341 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111 °C/6.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.989 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)
• Partition Coefficient: 0.382

Safety Information

• RTECS: QU1920000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C10H20N2O

DETAILS

Sigma Aldrich - 417122

Packaging
5, 25 mL in glass bottle
Application
Reactant for synthesis of: Antituberculosis drugs1 Spiroimidazolidinone NPC1L1 inhibitors2 Acyl-CoA:cholesterol acyltransferase inhibitors3 Alpha 7 nicotinic acetylcholine receptor agonist4 Antimycobacterials Isocyanoamides useful as starting materials in IMCR5