2-(diethylamino)ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate hydrochloride

• ChemBase ID: 183452
• Molecular Formular: C20H30ClNO4
• Molecular Mass: 383.9095
• Monoisotopic Mass: 383.18633613
• SMILES: C1(c2cc3c(OCCO3)cc2)(C(=O)OCCN(CC)CC)CCCC1.Cl
• Canonical SMILES: CCN(CCOC(=O)C1(CCCC1)c1ccc2c(c1)OCCO2)CC.Cl
• InChI: InChI=1S/C20H29NO4.ClH/c1-3-21(4-2)11-12-25-19(22)20(9-5-6-10-20)16-7-8-17-18(15-16)24-14-13-23-17;/h7-8,15H,3-6,9-14H2,1-2H3;1H
• InChIKey: MIDNEZCHGLYOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate hydrochloride
• IUPAC Traditional name: 2-(diethylamino)ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate hydrochloride

Database IDs

• PubChem SID: 164239362
• PubChem CID: 45927031

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34630018
• LogD (pH = 7.4): 1.9578696
• Log P: 3.526693
• Molar Refractivity: 97.0837 cm^3
• Polarizability: 38.293922 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds