1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

C23H31ClN2O3 — CID 2892520

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2OC)CC1.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-3-8-19-9-4-6-11-22(19)28-18-20(26)17-24-13-15-25(16-14-24)21-10-5-7-12-23(21)27-2;/h3-7,9-12,20,26H,1,8,13-18H2,2H3;1H
InChIKeyCSMHBJVDLYHWRC-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.41
Rot. Bonds9

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (PubChem CID 2892520) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
PubChem CID2892520
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2OC)CC1.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-3-8-19-9-4-6-11-22(19)28-18-20(26)17-24-13-15-25(16-14-24)21-10-5-7-12-23(21)27-2;/h3-7,9-12,20,26H,1,8,13-18H2,2H3;1H
InChIKeyCSMHBJVDLYHWRC-UHFFFAOYSA-N
XLogP3.41
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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1-(2-Methoxyphenyl)-4-(4-phenylbutyl)piperazine
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CID 6603939

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (CID 2892520) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is C=CCc1ccccc1OCC(O)CN1CCN(c2ccccc2OC)CC1.Cl.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is CSMHBJVDLYHWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3.ClH/c1-3-8-19-9-4-6-11-22(19)28-18-20(26)17-24-13-15-25(16-14-24)21-10-5-7-12-23(21)27-2;/h3-7,9-12,20,26H,1,8,13-18H2,2H3;1H.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 2892520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).