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

C28H32N2O2 — CID 10320390

IUPAC2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol
SMILESC=CCOc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N2O2/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
InChIKeyIAXIMEGAMWDCBC-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.69
Rot. Bonds9

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

2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol (PubChem CID 10320390) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol
PubChem CID10320390
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol
SMILESC=CCOc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H32N2O2/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
InChIKeyIAXIMEGAMWDCBC-UHFFFAOYSA-N
XLogP4.69
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.69
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?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol (CID 10320390) is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol is C=CCOc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol?
The InChIKey is IAXIMEGAMWDCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/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.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol?
2-(4-benzhydrylpiperazin-1-yl)-1-(4-prop-2-enoxyphenyl)ethanol has a molecular weight of 428.58 g/mol, XLogP of 4.69, 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 is sourced from PubChem (CID 10320390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).