1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol

C20H33N2O+ — CID 24199

IUPAC1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol
SMILESC[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1
InChIKeyZRYHPQCHHOKSMD-UHFFFAOYSA-N
MW317.50 g/mol
LogP2.85
Rot. Bonds4

About 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol

1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol (PubChem CID 24199) has the molecular formula C20H33N2O+ and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol.

Molecular Properties

Compound Name1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol
PubChem CID24199
Molecular FormulaC20H33N2O+
Molecular Weight317.50 g/mol
Exact Mass317.26
IUPAC Name1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol
SMILESC[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
InChIInChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1
InChIKeyZRYHPQCHHOKSMD-UHFFFAOYSA-N
XLogP2.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Biperiden
CID 2381
Trihexyphenidyl
CID 5572
Procyclidine
CID 4919
Pridinol
CID 4904
Diphenidol
CID 3055
Trihexyphenidyl Hydrochloride
CID 66007
Azacyclonol
CID 15723
Diphenidol Hydrochloride
CID 66266
Pipradrol
CID 10083
Procyclidine hydrochloride
CID 207841
Glemanserin
CID 71781
Cycrimine
CID 2911

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol?
The IUPAC name of 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol (CID 24199) is 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol.
What is the SMILES notation for 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol?
The canonical SMILES for 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol is C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol?
The InChIKey is ZRYHPQCHHOKSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1.
What are the key properties of 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol?
1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol has a molecular weight of 317.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol is sourced from PubChem (CID 24199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).