1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride

C22H38Cl2N2O — CID 24842661

IUPAC1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride
SMILESCc1cc(C)cc(COC(CN2CCCCC2)CN2CCCCC2)c1.Cl.Cl
InChIInChI=1S/C22H36N2O.2ClH/c1-19-13-20(2)15-21(14-19)18-25-22(16-23-9-5-3-6-10-23)17-24-11-7-4-8-12-24;;/h13-15,22H,3-12,16-18H2,1-2H3;2*1H
InChIKeyXLNUGBRZVFMNTI-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.00
Rot. Bonds7

About 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride

1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride (PubChem CID 24842661) has the molecular formula C22H38Cl2N2O and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride.

Molecular Properties

Compound Name1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride
PubChem CID24842661
Molecular FormulaC22H38Cl2N2O
Molecular Weight417.47 g/mol
Exact Mass416.24
IUPAC Name1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride
SMILESCc1cc(C)cc(COC(CN2CCCCC2)CN2CCCCC2)c1.Cl.Cl
InChIInChI=1S/C22H36N2O.2ClH/c1-19-13-20(2)15-21(14-19)18-25-22(16-23-9-5-3-6-10-23)17-24-11-7-4-8-12-24;;/h13-15,22H,3-12,16-18H2,1-2H3;2*1H
InChIKeyXLNUGBRZVFMNTI-UHFFFAOYSA-N
XLogP5.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride?
The IUPAC name of 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride (CID 24842661) is 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride.
What is the SMILES notation for 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride?
The canonical SMILES for 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride is Cc1cc(C)cc(COC(CN2CCCCC2)CN2CCCCC2)c1.Cl.Cl.
What is the InChIKey of 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride?
The InChIKey is XLNUGBRZVFMNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O.2ClH/c1-19-13-20(2)15-21(14-19)18-25-22(16-23-9-5-3-6-10-23)17-24-11-7-4-8-12-24;;/h13-15,22H,3-12,16-18H2,1-2H3;2*1H.
What are the key properties of 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride?
1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride has a molecular weight of 417.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethylphenyl)methoxy]-3-piperidin-1-ylpropyl]piperidine;dihydrochloride is sourced from PubChem (CID 24842661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).