2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile

C15H25N3O — CID 102898007

IUPAC2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC2CCC3(CCCC3)O2)CC1
InChIInChI=1S/C15H25N3O/c16-7-8-17-9-11-18(12-10-17)13-14-3-6-15(19-14)4-1-2-5-15/h14H,1-6,8-13H2
InChIKeyNLVSUQZQKNAYCR-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.62
Rot. Bonds3

About 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile

2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile (PubChem CID 102898007) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile
PubChem CID102898007
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC2CCC3(CCCC3)O2)CC1
InChIInChI=1S/C15H25N3O/c16-7-8-17-9-11-18(12-10-17)13-14-3-6-15(19-14)4-1-2-5-15/h14H,1-6,8-13H2
InChIKeyNLVSUQZQKNAYCR-UHFFFAOYSA-N
XLogP1.62
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S,3S,5R)-3-(cyclopentylmethyl)-5-methyloxolan-2-yl]methyl]-N-(2-piperidin-1-ylethyl)heptan-1-amine
CID 143882496
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine
CID 100683398
1-(1-Oxaspiro[4.5]decan-2-ylmethyl)piperidine-4-carbonitrile
CID 102848070
2-[Ethyl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]acetonitrile
CID 102848075
2-[Methyl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]acetonitrile
CID 102848083
4-(1-Oxaspiro[4.5]decan-2-ylmethyl)morpholine-2-carbonitrile
CID 102848098
2-[Cyclopentyl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]acetonitrile
CID 102848105
3-[Ethyl(1-oxaspiro[4.5]decan-2-ylmethyl)amino]propanenitrile
CID 102848114
2-[4-(1-Oxaspiro[4.5]decan-2-ylmethyl)piperazin-1-yl]acetonitrile
CID 102848125
1-(1-Oxaspiro[4.4]nonan-2-ylmethyl)piperazine
CID 102896015
1-[1-(1-Oxaspiro[4.4]nonan-2-ylmethyl)piperidin-2-yl]ethanamine
CID 102896033
1-(1-Oxaspiro[4.4]nonan-2-ylmethyl)piperidin-3-amine
CID 102896044

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile (CID 102898007) is 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(CC2CCC3(CCCC3)O2)CC1.
What is the InChIKey of 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile?
The InChIKey is NLVSUQZQKNAYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c16-7-8-17-9-11-18(12-10-17)13-14-3-6-15(19-14)4-1-2-5-15/h14H,1-6,8-13H2.
What are the key properties of 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile?
2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile has a molecular weight of 263.38 g/mol, XLogP of 1.62, 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[4.4]nonan-2-ylmethyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 102898007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).