1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride

C25H41Cl3N2O2 — CID 68853409

IUPAC1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCOc1ccc(C(CN2CCC(N3CCCCC3)CC2)C2(O)CCCCC2)cc1Cl.Cl.Cl
InChIInChI=1S/C25H39ClN2O2.2ClH/c1-30-24-9-8-20(18-23(24)26)22(25(29)12-4-2-5-13-25)19-27-16-10-21(11-17-27)28-14-6-3-7-15-28;;/h8-9,18,21-22,29H,2-7,10-17,19H2,1H3;2*1H
InChIKeyKDPMNUYTSHRGRJ-UHFFFAOYSA-N
MW507.97 g/mol
LogP5.92
Rot. Bonds6

About 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride

1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68853409) has the molecular formula C25H41Cl3N2O2 and a molecular weight of 507.97 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID68853409
Molecular FormulaC25H41Cl3N2O2
Molecular Weight507.97 g/mol
Exact Mass506.22
IUPAC Name1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCOc1ccc(C(CN2CCC(N3CCCCC3)CC2)C2(O)CCCCC2)cc1Cl.Cl.Cl
InChIInChI=1S/C25H39ClN2O2.2ClH/c1-30-24-9-8-20(18-23(24)26)22(25(29)12-4-2-5-13-25)19-27-16-10-21(11-17-27)28-14-6-3-7-15-28;;/h8-9,18,21-22,29H,2-7,10-17,19H2,1H3;2*1H
InChIKeyKDPMNUYTSHRGRJ-UHFFFAOYSA-N
XLogP5.92
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride (CID 68853409) is 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is COc1ccc(C(CN2CCC(N3CCCCC3)CC2)C2(O)CCCCC2)cc1Cl.Cl.Cl.
What is the InChIKey of 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is KDPMNUYTSHRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClN2O2.2ClH/c1-30-24-9-8-20(18-23(24)26)22(25(29)12-4-2-5-13-25)19-27-16-10-21(11-17-27)28-14-6-3-7-15-28;;/h8-9,18,21-22,29H,2-7,10-17,19H2,1H3;2*1H.
What are the key properties of 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride?
1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 507.97 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68853409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).