5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one

C27H36N2O2 — CID 46871938

IUPAC5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)OC1=O
InChIInChI=1S/C27H36N2O2/c1-3-27(4-2)21-24(31-26(27)30)15-16-28-17-19-29(20-18-28)25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,24-25H,3-4,15-21H2,1-2H3
InChIKeyFITHWFRGSFMRCE-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.91
Rot. Bonds8

About 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one

5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one (PubChem CID 46871938) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one.

Molecular Properties

Compound Name5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one
PubChem CID46871938
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)OC1=O
InChIInChI=1S/C27H36N2O2/c1-3-27(4-2)21-24(31-26(27)30)15-16-28-17-19-29(20-18-28)25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,24-25H,3-4,15-21H2,1-2H3
InChIKeyFITHWFRGSFMRCE-UHFFFAOYSA-N
XLogP4.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one?
The IUPAC name of 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one (CID 46871938) is 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one.
What is the SMILES notation for 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one?
The canonical SMILES for 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one is CCC1(CC)CC(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)OC1=O.
What is the InChIKey of 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one?
The InChIKey is FITHWFRGSFMRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-3-27(4-2)21-24(31-26(27)30)15-16-28-17-19-29(20-18-28)25(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,24-25H,3-4,15-21H2,1-2H3.
What are the key properties of 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one?
5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one has a molecular weight of 420.60 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-3,3-diethyloxolan-2-one is sourced from PubChem (CID 46871938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).