3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile

C22H34N4O — CID 139971237

IUPAC3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(COCC2(C#N)CCCC(N3CCC3)C2)CCCC(N2CCC2)C1
InChIInChI=1S/C22H34N4O/c23-15-21(7-1-5-19(13-21)25-9-3-10-25)17-27-18-22(16-24)8-2-6-20(14-22)26-11-4-12-26/h19-20H,1-14,17-18H2
InChIKeyMHAUXIJXMYDIQB-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.32
Rot. Bonds6

About 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile

3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile (PubChem CID 139971237) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile
PubChem CID139971237
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile
SMILESN#CC1(COCC2(C#N)CCCC(N3CCC3)C2)CCCC(N2CCC2)C1
InChIInChI=1S/C22H34N4O/c23-15-21(7-1-5-19(13-21)25-9-3-10-25)17-27-18-22(16-24)8-2-6-20(14-22)26-11-4-12-26/h19-20H,1-14,17-18H2
InChIKeyMHAUXIJXMYDIQB-UHFFFAOYSA-N
XLogP3.32
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile (CID 139971237) is 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile is N#CC1(COCC2(C#N)CCCC(N3CCC3)C2)CCCC(N2CCC2)C1.
What is the InChIKey of 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is MHAUXIJXMYDIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c23-15-21(7-1-5-19(13-21)25-9-3-10-25)17-27-18-22(16-24)8-2-6-20(14-22)26-11-4-12-26/h19-20H,1-14,17-18H2.
What are the key properties of 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile?
3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 370.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-1-[[3-(azetidin-1-yl)-1-cyanocyclohexyl]methoxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 139971237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).