4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride

C21H34Cl2N2O — CID 67442691

IUPAC4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride
SMILESCc1cccc(C)c1/C=C/C1CCN(CCN2CCOCC2)CC1.Cl.Cl
InChIInChI=1S/C21H32N2O.2ClH/c1-18-4-3-5-19(2)21(18)7-6-20-8-10-22(11-9-20)12-13-23-14-16-24-17-15-23;;/h3-7,20H,8-17H2,1-2H3;2*1H/b7-6+;;
InChIKeyJEIMFPCGSOXWBG-KMXZHCNGSA-N
MW401.42 g/mol
LogP4.20
Rot. Bonds5

About 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride

4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride (PubChem CID 67442691) has the molecular formula C21H34Cl2N2O and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride.

Molecular Properties

Compound Name4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride
PubChem CID67442691
Molecular FormulaC21H34Cl2N2O
Molecular Weight401.42 g/mol
Exact Mass400.20
IUPAC Name4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride
SMILESCc1cccc(C)c1/C=C/C1CCN(CCN2CCOCC2)CC1.Cl.Cl
InChIInChI=1S/C21H32N2O.2ClH/c1-18-4-3-5-19(2)21(18)7-6-20-8-10-22(11-9-20)12-13-23-14-16-24-17-15-23;;/h3-7,20H,8-17H2,1-2H3;2*1H/b7-6+;;
InChIKeyJEIMFPCGSOXWBG-KMXZHCNGSA-N
XLogP4.20
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride?
The IUPAC name of 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride (CID 67442691) is 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride.
What is the SMILES notation for 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride?
The canonical SMILES for 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride is Cc1cccc(C)c1/C=C/C1CCN(CCN2CCOCC2)CC1.Cl.Cl.
What is the InChIKey of 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride?
The InChIKey is JEIMFPCGSOXWBG-KMXZHCNGSA-N. The full InChI is InChI=1S/C21H32N2O.2ClH/c1-18-4-3-5-19(2)21(18)7-6-20-8-10-22(11-9-20)12-13-23-14-16-24-17-15-23;;/h3-7,20H,8-17H2,1-2H3;2*1H/b7-6+;;.
What are the key properties of 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride?
4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride has a molecular weight of 401.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]ethyl]morpholine;dihydrochloride is sourced from PubChem (CID 67442691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).