2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile

C16H27N3O — CID 102848125

IUPAC2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC2CCC3(CCCCC3)O2)CC1
InChIInChI=1S/C16H27N3O/c17-8-9-18-10-12-19(13-11-18)14-15-4-7-16(20-15)5-2-1-3-6-16/h15H,1-7,9-14H2
InChIKeyVPCJUUUNCOCQNU-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.01
Rot. Bonds3

About 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile

2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile (PubChem CID 102848125) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile
PubChem CID102848125
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC2CCC3(CCCCC3)O2)CC1
InChIInChI=1S/C16H27N3O/c17-8-9-18-10-12-19(13-11-18)14-15-4-7-16(20-15)5-2-1-3-6-16/h15H,1-7,9-14H2
InChIKeyVPCJUUUNCOCQNU-UHFFFAOYSA-N
XLogP2.01
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile (CID 102848125) is 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(CC2CCC3(CCCCC3)O2)CC1.
What is the InChIKey of 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The InChIKey is VPCJUUUNCOCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c17-8-9-18-10-12-19(13-11-18)14-15-4-7-16(20-15)5-2-1-3-6-16/h15H,1-7,9-14H2.
What are the key properties of 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile?
2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile has a molecular weight of 277.41 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 102848125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).