(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride

C20H24ClNO4 — CID 131708127

IUPAC(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
SMILESCOc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C20H23NO4.ClH/c1-22-16-4-2-14(3-5-16)18-8-9-21-11-15(18)12-23-17-6-7-19-20(10-17)25-13-24-19;/h2-7,10,15,18,21H,8-9,11-13H2,1H3;1H/t15-,18+;/m1./s1
InChIKeyWGRXGIJCIOCNHB-CFILVAQYSA-N
MW377.87 g/mol
LogP3.62
Rot. Bonds5

About (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride

(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride (PubChem CID 131708127) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
PubChem CID131708127
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
SMILESCOc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C20H23NO4.ClH/c1-22-16-4-2-14(3-5-16)18-8-9-21-11-15(18)12-23-17-6-7-19-20(10-17)25-13-24-19;/h2-7,10,15,18,21H,8-9,11-13H2,1H3;1H/t15-,18+;/m1./s1
InChIKeyWGRXGIJCIOCNHB-CFILVAQYSA-N
XLogP3.62
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 44891039
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
CID 159045242
5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-N-[(2,6-dimethoxyphenyl)methyl]-2-fluorobenzamide
CID 135184976
(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70285775
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid
CID 160551476
6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 126650188

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride?
The IUPAC name of (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride (CID 131708127) is (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride.
What is the SMILES notation for (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride?
The canonical SMILES for (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride is COc1ccc([C@@H]2CCNC[C@@H]2COc2ccc3c(c2)OCO3)cc1.Cl.
What is the InChIKey of (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride?
The InChIKey is WGRXGIJCIOCNHB-CFILVAQYSA-N. The full InChI is InChI=1S/C20H23NO4.ClH/c1-22-16-4-2-14(3-5-16)18-8-9-21-11-15(18)12-23-17-6-7-19-20(10-17)25-13-24-19;/h2-7,10,15,18,21H,8-9,11-13H2,1H3;1H/t15-,18+;/m1./s1.
What are the key properties of (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride?
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride has a molecular weight of 377.87 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride is sourced from PubChem (CID 131708127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).