4-{[(2R,5S)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide

• ChemBase ID: 155084
• Molecular Formular: C28H39N3O2
• Molecular Mass: 449.62816
• Monoisotopic Mass: 449.3042275
• SMILES: CCN(CC)C(=O)c1ccc(cc1)C(c1cccc(c1)OC)N1C[C@@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: C=CCN1C[C@@H](C)N(C[C@@H]1C)C(c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
• InChI: InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27?/m0/s1
• InChIKey: KQWVAUSXZDRQPZ-QNWUEUMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,5S)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide
• IUPAC Traditional name: 4-{[(2R,5S)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide
• Synonyms: (+)-4-[(αR)-α-((2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl]-N,N-diethylbenzamide; SNC80

Database IDs

• CAS Number: 156727-74-1
• MDL Number: MFCD00672673
• PubChem SID: 24278698; 162249222
• PubChem CID: 16219954

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1836271
• LogD (pH = 7.4): 3.9507227
• Log P: 4.9643393
• Molar Refractivity: 137.7661 cm^3
• Polarizability: 53.162445 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Apperance: off-white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... OPRD1(4985)mouse ... Oprd1(18386)rat ... Oprd1(24613), Oprm1(25601)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H39N3O2

DETAILS

Sigma Aldrich - S2812

Biochem/physiol Actions
SNC80 is a δ opioid receptor agonist.