1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride

C25H43ClN2O3 — CID 126477734

IUPAC1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCCC(C)(C)c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)c(C(C)(C)CC)c1.Cl
InChIInChI=1S/C25H42N2O3.ClH/c1-8-24(4,5)20-10-11-23(22(16-20)25(6,7)9-2)30-18-21(29)17-26-12-14-27(15-13-26)19(3)28;/h10-11,16,21,29H,8-9,12-15,17-18H2,1-7H3;1H
InChIKeyZRTWOTCDFZUVRZ-UHFFFAOYSA-N
MW455.08 g/mol
LogP4.39
Rot. Bonds9

About 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride

1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride (PubChem CID 126477734) has the molecular formula C25H43ClN2O3 and a molecular weight of 455.08 g/mol. Its IUPAC name is 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride
PubChem CID126477734
Molecular FormulaC25H43ClN2O3
Molecular Weight455.08 g/mol
Exact Mass454.30
IUPAC Name1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride
SMILESCCC(C)(C)c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)c(C(C)(C)CC)c1.Cl
InChIInChI=1S/C25H42N2O3.ClH/c1-8-24(4,5)20-10-11-23(22(16-20)25(6,7)9-2)30-18-21(29)17-26-12-14-27(15-13-26)19(3)28;/h10-11,16,21,29H,8-9,12-15,17-18H2,1-7H3;1H
InChIKeyZRTWOTCDFZUVRZ-UHFFFAOYSA-N
XLogP4.39
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.08
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 2932840
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 45283684
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 2906531
1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 4149614
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
(2S)-2-amino-1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119881223
[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 26007286
1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 97285514
[(2S)-3-(4-acetylpiperazin-1-yl)-2-hydroxypropyl] N-tert-butylcarbamate
CID 174990709
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 7126932

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride (CID 126477734) is 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride is CCC(C)(C)c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)c(C(C)(C)CC)c1.Cl.
What is the InChIKey of 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is ZRTWOTCDFZUVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O3.ClH/c1-8-24(4,5)20-10-11-23(22(16-20)25(6,7)9-2)30-18-21(29)17-26-12-14-27(15-13-26)19(3)28;/h10-11,16,21,29H,8-9,12-15,17-18H2,1-7H3;1H.
What are the key properties of 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride?
1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 455.08 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 126477734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).