4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride

C21H25Cl2NO3 — CID 3040593

IUPAC4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride
SMILESCC1(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)Oc2ccccc2O1.Cl
InChIInChI=1S/C21H24ClNO3.ClH/c1-20(25-18-4-2-3-5-19(18)26-20)10-13-23-14-11-21(24,12-15-23)16-6-8-17(22)9-7-16;/h2-9,24H,10-15H2,1H3;1H
InChIKeyVOUSTVWCTGNPPU-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.62
Rot. Bonds4

About 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride

4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride (PubChem CID 3040593) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride
PubChem CID3040593
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Name4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride
SMILESCC1(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)Oc2ccccc2O1.Cl
InChIInChI=1S/C21H24ClNO3.ClH/c1-20(25-18-4-2-3-5-19(18)26-20)10-13-23-14-11-21(24,12-15-23)16-6-8-17(22)9-7-16;/h2-9,24H,10-15H2,1H3;1H
InChIKeyVOUSTVWCTGNPPU-UHFFFAOYSA-N
XLogP4.62
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride (CID 3040593) is 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride is CC1(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)Oc2ccccc2O1.Cl.
What is the InChIKey of 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride?
The InChIKey is VOUSTVWCTGNPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3.ClH/c1-20(25-18-4-2-3-5-19(18)26-20)10-13-23-14-11-21(24,12-15-23)16-6-8-17(22)9-7-16;/h2-9,24H,10-15H2,1H3;1H.
What are the key properties of 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride?
4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride has a molecular weight of 410.34 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperidin-4-ol;hydrochloride is sourced from PubChem (CID 3040593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).