4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile

C21H29N3O2 — CID 86273860

IUPAC4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCCC1(CC)CC(CCN2CCN(c3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C21H29N3O2/c1-3-21(4-2)15-19(26-20(21)25)9-10-23-11-13-24(14-12-23)18-7-5-17(16-22)6-8-18/h5-8,19H,3-4,9-15H2,1-2H3
InChIKeyVHRFRSHCJJLTNW-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.19
Rot. Bonds6

About 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile

4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 86273860) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID86273860
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCCC1(CC)CC(CCN2CCN(c3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C21H29N3O2/c1-3-21(4-2)15-19(26-20(21)25)9-10-23-11-13-24(14-12-23)18-7-5-17(16-22)6-8-18/h5-8,19H,3-4,9-15H2,1-2H3
InChIKeyVHRFRSHCJJLTNW-UHFFFAOYSA-N
XLogP3.19
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile (CID 86273860) is 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile is CCC1(CC)CC(CCN2CCN(c3ccc(C#N)cc3)CC2)OC1=O.
What is the InChIKey of 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is VHRFRSHCJJLTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-21(4-2)15-19(26-20(21)25)9-10-23-11-13-24(14-12-23)18-7-5-17(16-22)6-8-18/h5-8,19H,3-4,9-15H2,1-2H3.
What are the key properties of 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile?
4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 355.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 86273860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).