2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride

C28H33ClN2O2 — CID 11971113

IUPAC2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride
SMILESC=CCOc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C28H32N2O2.ClH/c1-2-21-32-26-15-13-23(14-16-26)27(31)22-29-17-19-30(20-18-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25;/h2-16,27-28,31H,1,17-22H2;1H
InChIKeyMUSIIBGVNDTQHQ-UHFFFAOYSA-N
MW465.04 g/mol
LogP5.11
Rot. Bonds9

About 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride

2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride (PubChem CID 11971113) has the molecular formula C28H33ClN2O2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride
PubChem CID11971113
Molecular FormulaC28H33ClN2O2
Molecular Weight465.04 g/mol
Exact Mass464.22
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride
SMILESC=CCOc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C28H32N2O2.ClH/c1-2-21-32-26-15-13-23(14-16-26)27(31)22-29-17-19-30(20-18-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25;/h2-16,27-28,31H,1,17-22H2;1H
InChIKeyMUSIIBGVNDTQHQ-UHFFFAOYSA-N
XLogP5.11
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride (CID 11971113) is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride is C=CCOc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride?
The InChIKey is MUSIIBGVNDTQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2.ClH/c1-2-21-32-26-15-13-23(14-16-26)27(31)22-29-17-19-30(20-18-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25;/h2-16,27-28,31H,1,17-22H2;1H.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride?
2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride has a molecular weight of 465.04 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol;hydrochloride is sourced from PubChem (CID 11971113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).