1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride

C21H34Cl2N2O2-2 — CID 46863733

IUPAC1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
SMILESCCN1CCN(CC(O)COc2ccc(C3CCCCC3)cc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H34N2O2.2ClH/c1-2-22-12-14-23(15-13-22)16-20(24)17-25-21-10-8-19(9-11-21)18-6-4-3-5-7-18;;/h8-11,18,20,24H,2-7,12-17H2,1H3;2*1H/p-2
InChIKeyTXUKSXFKXPTOAW-UHFFFAOYSA-L
MW417.42 g/mol
LogP-2.88
Rot. Bonds7

About 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride

1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride (PubChem CID 46863733) has the molecular formula C21H34Cl2N2O2-2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride.

Molecular Properties

Compound Name1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
PubChem CID46863733
Molecular FormulaC21H34Cl2N2O2-2
Molecular Weight417.42 g/mol
Exact Mass416.20
IUPAC Name1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
SMILESCCN1CCN(CC(O)COc2ccc(C3CCCCC3)cc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H34N2O2.2ClH/c1-2-22-12-14-23(15-13-22)16-20(24)17-25-21-10-8-19(9-11-21)18-6-4-3-5-7-18;;/h8-11,18,20,24H,2-7,12-17H2,1H3;2*1H/p-2
InChIKeyTXUKSXFKXPTOAW-UHFFFAOYSA-L
XLogP-2.88
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-2.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyclohexylphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 44787153
(2R)-1-(4-cyclohexylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7109324
(2S)-1-(4-cyclohexylphenoxy)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7064341
(2S)-1-(4-cyclohexylphenoxy)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 6559963
1-(4-aminophenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 43364508
(2S)-1-(4-cyclohexylphenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 6559964
(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-[4-[(2R)-3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7155116
1-(4-cyclohexylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 16798569
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-(4-ethylpiperazin-1-yl)-3-naphthalen-2-yloxypropan-2-ol dichloride
CID 21237713
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride?
The IUPAC name of 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride (CID 46863733) is 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride.
What is the SMILES notation for 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride?
The canonical SMILES for 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride is CCN1CCN(CC(O)COc2ccc(C3CCCCC3)cc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride?
The InChIKey is TXUKSXFKXPTOAW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H34N2O2.2ClH/c1-2-22-12-14-23(15-13-22)16-20(24)17-25-21-10-8-19(9-11-21)18-6-4-3-5-7-18;;/h8-11,18,20,24H,2-7,12-17H2,1H3;2*1H/p-2.
What are the key properties of 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride?
1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride has a molecular weight of 417.42 g/mol, XLogP of -2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride is sourced from PubChem (CID 46863733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).