2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile

C16H27N3O2 — CID 79900815

IUPAC2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C2CCOC3(CCOCC3)C2)CC1
InChIInChI=1S/C16H27N3O2/c1-14(13-17)18-5-7-19(8-6-18)15-2-9-21-16(12-15)3-10-20-11-4-16/h14-15H,2-12H2,1H3
InChIKeyYBAKAJCGOKMONQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.24
Rot. Bonds2

About 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile

2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile (PubChem CID 79900815) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile
PubChem CID79900815
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C2CCOC3(CCOCC3)C2)CC1
InChIInChI=1S/C16H27N3O2/c1-14(13-17)18-5-7-19(8-6-18)15-2-9-21-16(12-15)3-10-20-11-4-16/h14-15H,2-12H2,1H3
InChIKeyYBAKAJCGOKMONQ-UHFFFAOYSA-N
XLogP1.24
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)piperazin-1-yl]propanenitrile
CID 79903177
2-[4-(5-oxaspiro[3.5]nonan-8-yl)piperazin-1-yl]butanenitrile
CID 79903495
1-[1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-4-yl]ethanone
CID 79905880
1-(2,6-dioxaspiro[4.5]decan-9-yl)piperidine-4-carbonitrile
CID 79903651
2-[4-(5-oxaspiro[3.5]nonan-8-yl)piperazin-1-yl]propan-1-amine
CID 79897600
2-[4-(1-oxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propan-1-amine
CID 79901324
N-[[1-(1,9-dioxaspiro[5.5]undecan-4-yl)piperidin-4-yl]methyl]ethanamine
CID 79910833
1-(1,9-dioxaspiro[5.5]undecan-4-yl)azetidin-3-ol
CID 79920646
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrrolidin-3-amine
CID 79901731
(3R)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrrolidin-3-ol
CID 79920363
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N,4-dimethylpiperidin-4-amine
CID 115304909
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylazetidin-3-ol
CID 79919999

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile (CID 79900815) is 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C2CCOC3(CCOCC3)C2)CC1.
What is the InChIKey of 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile?
The InChIKey is YBAKAJCGOKMONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-14(13-17)18-5-7-19(8-6-18)15-2-9-21-16(12-15)3-10-20-11-4-16/h14-15H,2-12H2,1H3.
What are the key properties of 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile?
2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile has a molecular weight of 293.41 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,9-dioxaspiro[5.5]undecan-4-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 79900815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).