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

C19H25N3O2 — CID 86274337

IUPAC2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC1(C)CC(CCN2CCN(c3ccccc3C#N)CC2)OC1=O
InChIInChI=1S/C19H25N3O2/c1-19(2)13-16(24-18(19)23)7-8-21-9-11-22(12-10-21)17-6-4-3-5-15(17)14-20/h3-6,16H,7-13H2,1-2H3
InChIKeyCYZKMUUCVRIEOA-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.41
Rot. Bonds4

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

2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 86274337) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID86274337
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC1(C)CC(CCN2CCN(c3ccccc3C#N)CC2)OC1=O
InChIInChI=1S/C19H25N3O2/c1-19(2)13-16(24-18(19)23)7-8-21-9-11-22(12-10-21)17-6-4-3-5-15(17)14-20/h3-6,16H,7-13H2,1-2H3
InChIKeyCYZKMUUCVRIEOA-UHFFFAOYSA-N
XLogP2.41
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
3,3-Diethyl-dihydro-5-(3-(4-phenylpiperazin-1-yl)propyl)furan-2(3h)-one
CID 118947124
US10961249, Entry 17
CID 135337712
US10961249, Entry 18
CID 135337871
US10961249, Entry 16
CID 135337924
US9802924, Entry 29
CID 86272661
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 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile (CID 86274337) is 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile is CC1(C)CC(CCN2CCN(c3ccccc3C#N)CC2)OC1=O.
What is the InChIKey of 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is CYZKMUUCVRIEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2)13-16(24-18(19)23)7-8-21-9-11-22(12-10-21)17-6-4-3-5-15(17)14-20/h3-6,16H,7-13H2,1-2H3.
What are the key properties of 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile?
2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4,4-dimethyl-5-oxooxolan-2-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 86274337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).