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

C23H31ClN2O3 — CID 6602951

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-3-6-19-7-4-5-8-23(19)28-18-21(26)17-24-13-15-25(16-14-24)20-9-11-22(27-2)12-10-20;/h3-5,7-12,21,26H,1,6,13-18H2,2H3;1H
InChIKeyKCRPWXISCASKNB-UHFFFAOYSA-N
MW418.97 g/mol
LogP3.41
Rot. Bonds9

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

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (PubChem CID 6602951) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
PubChem CID6602951
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
SMILESC=CCc1ccccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1.Cl
InChIInChI=1S/C23H30N2O3.ClH/c1-3-6-19-7-4-5-8-23(19)28-18-21(26)17-24-13-15-25(16-14-24)20-9-11-22(27-2)12-10-20;/h3-5,7-12,21,26H,1,6,13-18H2,2H3;1H
InChIKeyKCRPWXISCASKNB-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770383
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
1-[2-[4-(4-methoxyphenyl)butyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 19423948
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol dichloride
CID 46863768
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 18593538
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-methylbut-3-en-2-yloxy)propan-2-ol;dihydrochloride
CID 45283651
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol
CID 3401114

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride (CID 6602951) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is C=CCc1ccccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1.Cl.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is KCRPWXISCASKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3.ClH/c1-3-6-19-7-4-5-8-23(19)28-18-21(26)17-24-13-15-25(16-14-24)20-9-11-22(27-2)12-10-20;/h3-5,7-12,21,26H,1,6,13-18H2,2H3;1H.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride?
1-[4-(4-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-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 6602951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).