1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride

C24H35ClN2O6 — CID 45261253

IUPAC1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride
SMILESCCOc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1.Cl
InChIInChI=1S/C24H34N2O6.ClH/c1-5-31-21-9-7-6-8-20(21)26-12-10-25(11-13-26)16-18(27)17-32-19-14-22(28-2)24(30-4)23(15-19)29-3;/h6-9,14-15,18,27H,5,10-13,16-17H2,1-4H3;1H
InChIKeyBDOUHSHRTDKQDQ-UHFFFAOYSA-N
MW483.01 g/mol
LogP3.09
Rot. Bonds11

About 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride (PubChem CID 45261253) has the molecular formula C24H35ClN2O6 and a molecular weight of 483.01 g/mol. Its IUPAC name is 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride
PubChem CID45261253
Molecular FormulaC24H35ClN2O6
Molecular Weight483.01 g/mol
Exact Mass482.22
IUPAC Name1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride
SMILESCCOc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1.Cl
InChIInChI=1S/C24H34N2O6.ClH/c1-5-31-21-9-7-6-8-20(21)26-12-10-25(11-13-26)16-18(27)17-32-19-14-22(28-2)24(30-4)23(15-19)29-3;/h6-9,14-15,18,27H,5,10-13,16-17H2,1-4H3;1H
InChIKeyBDOUHSHRTDKQDQ-UHFFFAOYSA-N
XLogP3.09
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
1-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
CID 110185865
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-ethylphenoxy)propan-2-ol
CID 4555412
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-2-ol
CID 20535825
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl] 3,4,5-trimethoxybenzoate
CID 110183536
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol dichloride
CID 21237473
1-(2,4-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 24761594
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1324667

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride (CID 45261253) is 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride is CCOc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1.Cl.
What is the InChIKey of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride?
The InChIKey is BDOUHSHRTDKQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O6.ClH/c1-5-31-21-9-7-6-8-20(21)26-12-10-25(11-13-26)16-18(27)17-32-19-14-22(28-2)24(30-4)23(15-19)29-3;/h6-9,14-15,18,27H,5,10-13,16-17H2,1-4H3;1H.
What are the key properties of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride?
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride has a molecular weight of 483.01 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 45261253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).