3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one

C21H32N2O2 — CID 86273381

IUPAC3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccccc3C)CC2)OC1=O
InChIInChI=1S/C21H32N2O2/c1-4-21(5-2)16-18(25-20(21)24)10-11-22-12-14-23(15-13-22)19-9-7-6-8-17(19)3/h6-9,18H,4-5,10-16H2,1-3H3
InChIKeyAYWACGQZLCEWIF-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.63
Rot. Bonds6

About 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one

3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one (PubChem CID 86273381) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one
PubChem CID86273381
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccccc3C)CC2)OC1=O
InChIInChI=1S/C21H32N2O2/c1-4-21(5-2)16-18(25-20(21)24)10-11-22-12-14-23(15-13-22)19-9-7-6-8-17(19)3/h6-9,18H,4-5,10-16H2,1-3H3
InChIKeyAYWACGQZLCEWIF-UHFFFAOYSA-N
XLogP3.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one (CID 86273381) is 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CCN(c3ccccc3C)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one?
The InChIKey is AYWACGQZLCEWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-4-21(5-2)16-18(25-20(21)24)10-11-22-12-14-23(15-13-22)19-9-7-6-8-17(19)3/h6-9,18H,4-5,10-16H2,1-3H3.
What are the key properties of 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one?
3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one has a molecular weight of 344.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 86273381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).