1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C24H36Cl2N2O3 — CID 16807037

IUPAC1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccc(C(C)(C)C)cc2)CC1.Cl.Cl
InChIInChI=1S/C24H34N2O3.2ClH/c1-24(2,3)19-9-11-21(12-10-19)29-18-20(27)17-25-13-15-26(16-14-25)22-7-5-6-8-23(22)28-4;;/h5-12,20,27H,13-18H2,1-4H3;2*1H
InChIKeyVEEZRZFFNNPHRZ-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.40
Rot. Bonds7

About 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 16807037) has the molecular formula C24H36Cl2N2O3 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID16807037
Molecular FormulaC24H36Cl2N2O3
Molecular Weight471.47 g/mol
Exact Mass470.21
IUPAC Name1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccc(C(C)(C)C)cc2)CC1.Cl.Cl
InChIInChI=1S/C24H34N2O3.2ClH/c1-24(2,3)19-9-11-21(12-10-19)29-18-20(27)17-25-13-15-26(16-14-25)22-7-5-6-8-23(22)28-4;;/h5-12,20,27H,13-18H2,1-4H3;2*1H
InChIKeyVEEZRZFFNNPHRZ-UHFFFAOYSA-N
XLogP4.40
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 27532210
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 100798354
methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504727
1-[2-(4-bromophenoxy)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 15945593
(2S)-1-(4-chloro-3-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7025257

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 16807037) is 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is COc1ccccc1N1CCN(CC(O)COc2ccc(C(C)(C)C)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is VEEZRZFFNNPHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3.2ClH/c1-24(2,3)19-9-11-21(12-10-19)29-18-20(27)17-25-13-15-26(16-14-25)22-7-5-6-8-23(22)28-4;;/h5-12,20,27H,13-18H2,1-4H3;2*1H.
What are the key properties of 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 471.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16807037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).