1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride

C18H29Cl3N2O — CID 11349977

IUPAC1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1([C@H](CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C18H27ClN2O.2ClH/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18;;/h4-6,13,17,20,22H,1-3,7-12,14H2;2*1H/t17-;;/m1../s1
InChIKeyNESUISGAACOCQG-ZEECNFPPSA-N
MW395.80 g/mol
LogP3.87
Rot. Bonds4

About 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride

1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 11349977) has the molecular formula C18H29Cl3N2O and a molecular weight of 395.80 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID11349977
Molecular FormulaC18H29Cl3N2O
Molecular Weight395.80 g/mol
Exact Mass394.13
IUPAC Name1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1([C@H](CN2CCNCC2)c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C18H27ClN2O.2ClH/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18;;/h4-6,13,17,20,22H,1-3,7-12,14H2;2*1H/t17-;;/m1../s1
InChIKeyNESUISGAACOCQG-ZEECNFPPSA-N
XLogP3.87
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride (CID 11349977) is 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is Cl.Cl.OC1([C@H](CN2CCNCC2)c2cccc(Cl)c2)CCCCC1.
What is the InChIKey of 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is NESUISGAACOCQG-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H27ClN2O.2ClH/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18;;/h4-6,13,17,20,22H,1-3,7-12,14H2;2*1H/t17-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride?
1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 395.80 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 11349977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).