3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one

C21H32N2O2 — CID 118947124

IUPAC3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one
SMILESCCC1(CC)CC(CCCN2CCN(c3ccccc3)CC2)OC1=O
InChIInChI=1S/C21H32N2O2/c1-3-21(4-2)17-19(25-20(21)24)11-8-12-22-13-15-23(16-14-22)18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-17H2,1-2H3
InChIKeyURQMJLAVNBICBT-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.71
Rot. Bonds7

About 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one

3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one (PubChem CID 118947124) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one
PubChem CID118947124
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one
SMILESCCC1(CC)CC(CCCN2CCN(c3ccccc3)CC2)OC1=O
InChIInChI=1S/C21H32N2O2/c1-3-21(4-2)17-19(25-20(21)24)11-8-12-22-13-15-23(16-14-22)18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-17H2,1-2H3
InChIKeyURQMJLAVNBICBT-UHFFFAOYSA-N
XLogP3.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
US10961249, Entry 15
CID 135337481
US10961249, Entry 11
CID 142436859
US9802924, Entry 29
CID 86272661
10-(4-phenylpiperazin-1-yl)decyl 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoate
CID 57395699
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-[4-(dimethylamino)phenyl]acetate
CID 76335138
2-(4-(2-(4,4-Diethyl-5-oxotetrahydrofuran-2-yl)ethyl)piperazin-1-yl)benzonitrile
CID 86272658

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one (CID 118947124) is 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one is CCC1(CC)CC(CCCN2CCN(c3ccccc3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one?
The InChIKey is URQMJLAVNBICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-3-21(4-2)17-19(25-20(21)24)11-8-12-22-13-15-23(16-14-22)18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-17H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one?
3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one has a molecular weight of 344.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[3-(4-phenylpiperazin-1-yl)propyl]oxolan-2-one is sourced from PubChem (CID 118947124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).