3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one

C21H30N2O2 — CID 86274103

IUPAC3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCCCC2
InChIInChI=1S/C21H30N2O2/c24-20-21(10-5-2-6-11-21)17-19(25-20)9-12-22-13-15-23(16-14-22)18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17H2
InChIKeyJVZAMBNFMNMYOR-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.46
Rot. Bonds4

About 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 86274103) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID86274103
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCCCC2
InChIInChI=1S/C21H30N2O2/c24-20-21(10-5-2-6-11-21)17-19(25-20)9-12-22-13-15-23(16-14-22)18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17H2
InChIKeyJVZAMBNFMNMYOR-UHFFFAOYSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Phenylpiperazin-1-yl)ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45264280
2-(4-Phenylpiperazin-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 45264309
3,3-diethyl-5-(2-(4-(p-tolyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 81689891
5-(2-(4-(2,4-dimethylphenyl)piperazin-1-yl)ethyl)-3,3-diethyldihydrofuran-2(3H)-one
CID 86273133
3,3-diethyl-5-(2-(4-(2-isopropylphenyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86273134
3,3-diethyl-5-(2-(4-(o-tolyl)piperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86273381
4-(4-(2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl)piperazin-1-yl)benzonitrile
CID 86273860
3,3-diethyl-5-(2-(4-phenylpiperazin-1-yl)ethyl)dihydrofuran-2(3H)-one
CID 86274341
3,3-Diethyl-dihydro-5-(3-(4-phenylpiperazin-1-yl)propyl)furan-2(3h)-one
CID 118947124
US10961249, Entry 15
CID 135337481
US10961249, Entry 11
CID 142436859
US9802924, Entry 29
CID 86272661

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one (CID 86274103) is 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCN2CCN(c3ccccc3)CC2)CC12CCCCC2.
What is the InChIKey of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is JVZAMBNFMNMYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-20-21(10-5-2-6-11-21)17-19(25-20)9-12-22-13-15-23(16-14-22)18-7-3-1-4-8-18/h1,3-4,7-8,19H,2,5-6,9-17H2.
What are the key properties of 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 342.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 86274103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).