1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride

C23H42Cl2N2O2 — CID 45283684

IUPAC1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCCN1CCN(CC(O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C23H40N2O2.2ClH/c1-8-24-11-13-25(14-12-24)16-19(26)17-27-21-10-9-18(22(2,3)4)15-20(21)23(5,6)7;;/h9-10,15,19,26H,8,11-14,16-17H2,1-7H3;2*1H
InChIKeyAVAYAMHMOWHDDH-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.50
Rot. Bonds6

About 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride

1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 45283684) has the molecular formula C23H42Cl2N2O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID45283684
Molecular FormulaC23H42Cl2N2O2
Molecular Weight449.51 g/mol
Exact Mass448.26
IUPAC Name1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCCN1CCN(CC(O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C23H40N2O2.2ClH/c1-8-24-11-13-25(14-12-24)16-19(26)17-27-21-10-9-18(22(2,3)4)15-20(21)23(5,6)7;;/h9-10,15,19,26H,8,11-14,16-17H2,1-7H3;2*1H
InChIKeyAVAYAMHMOWHDDH-UHFFFAOYSA-N
XLogP4.50
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride
CID 126477734
1-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 2932840
(2R)-1-(2-tert-butyl-4-methylphenoxy)-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 7126932
1-(2,4-ditert-butylphenoxy)pentan-2-ol
CID 63470439
(2R)-1-(4-benzylpiperazin-1-yl)-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34065349
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476
ethyl 4-[3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 2906531
1-(4-tert-butyl-2-methylphenoxy)-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 46557624
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 126476542
(2R)-1-[2-(2,4-ditert-butylphenoxy)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 100798495
1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 110020038

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 45283684) is 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride is CCN1CCN(CC(O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1.Cl.Cl.
What is the InChIKey of 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is AVAYAMHMOWHDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O2.2ClH/c1-8-24-11-13-25(14-12-24)16-19(26)17-27-21-10-9-18(22(2,3)4)15-20(21)23(5,6)7;;/h9-10,15,19,26H,8,11-14,16-17H2,1-7H3;2*1H.
What are the key properties of 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 449.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-ditert-butylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 45283684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).