4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile

C22H31N3O2 — CID 118947130

IUPAC4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile
SMILESCCC1(CC)CC(CCCN2CCN(c3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C22H31N3O2/c1-3-22(4-2)16-20(27-21(22)26)6-5-11-24-12-14-25(15-13-24)19-9-7-18(17-23)8-10-19/h7-10,20H,3-6,11-16H2,1-2H3
InChIKeyXQHNWRQTYVXGEL-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.58
Rot. Bonds7

About 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile

4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile (PubChem CID 118947130) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile
PubChem CID118947130
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile
SMILESCCC1(CC)CC(CCCN2CCN(c3ccc(C#N)cc3)CC2)OC1=O
InChIInChI=1S/C22H31N3O2/c1-3-22(4-2)16-20(27-21(22)26)6-5-11-24-12-14-25(15-13-24)19-9-7-18(17-23)8-10-19/h7-10,20H,3-6,11-16H2,1-2H3
InChIKeyXQHNWRQTYVXGEL-UHFFFAOYSA-N
XLogP3.58
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.58
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
US9802924, Entry 29
CID 86272661
[(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
US9802924, Entry 33
CID 86272894
US9802924, Entry 45
CID 86273382

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile (CID 118947130) is 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile is CCC1(CC)CC(CCCN2CCN(c3ccc(C#N)cc3)CC2)OC1=O.
What is the InChIKey of 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile?
The InChIKey is XQHNWRQTYVXGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-3-22(4-2)16-20(27-21(22)26)6-5-11-24-12-14-25(15-13-24)19-9-7-18(17-23)8-10-19/h7-10,20H,3-6,11-16H2,1-2H3.
What are the key properties of 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile?
4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile has a molecular weight of 369.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4,4-diethyl-5-oxooxolan-2-yl)propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 118947130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).