1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride

C17H27Cl3N2O2-2 — CID 21237900

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
SMILESCCN1CCN(CC(O)COc2cc(C)c(Cl)c(C)c2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C17H27ClN2O2.2ClH/c1-4-19-5-7-20(8-6-19)11-15(21)12-22-16-9-13(2)17(18)14(3)10-16;;/h9-10,15,21H,4-8,11-12H2,1-3H3;2*1H/p-2
InChIKeyFWQMCOMTOWWAQX-UHFFFAOYSA-L
MW397.77 g/mol
LogP-3.66
Rot. Bonds6

About 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride

1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride (PubChem CID 21237900) has the molecular formula C17H27Cl3N2O2-2 and a molecular weight of 397.77 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
PubChem CID21237900
Molecular FormulaC17H27Cl3N2O2-2
Molecular Weight397.77 g/mol
Exact Mass396.11
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
SMILESCCN1CCN(CC(O)COc2cc(C)c(Cl)c(C)c2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C17H27ClN2O2.2ClH/c1-4-19-5-7-20(8-6-19)11-15(21)12-22-16-9-13(2)17(18)14(3)10-16;;/h9-10,15,21H,4-8,11-12H2,1-3H3;2*1H/p-2
InChIKeyFWQMCOMTOWWAQX-UHFFFAOYSA-L
XLogP-3.66
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 5-3.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 4729532
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride
CID 21237902
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 1351789
1-(4-ethylpiperazin-1-yl)-3-naphthalen-2-yloxypropan-2-ol dichloride
CID 21237713
(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol
CID 34886928
1-(4-aminophenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 43364508
(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride (CID 21237900) is 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride is CCN1CCN(CC(O)COc2cc(C)c(Cl)c(C)c2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride?
The InChIKey is FWQMCOMTOWWAQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H27ClN2O2.2ClH/c1-4-19-5-7-20(8-6-19)11-15(21)12-22-16-9-13(2)17(18)14(3)10-16;;/h9-10,15,21H,4-8,11-12H2,1-3H3;2*1H/p-2.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride?
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride has a molecular weight of 397.77 g/mol, XLogP of -3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride is sourced from PubChem (CID 21237900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).