3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

C21H31N3O — CID 118746864

IUPAC3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESCOCC1CC2(CCN(Cc3cccc(C#N)c3)CC2)CN1C(C)C
InChIInChI=1S/C21H31N3O/c1-17(2)24-16-21(12-20(24)15-25-3)7-9-23(10-8-21)14-19-6-4-5-18(11-19)13-22/h4-6,11,17,20H,7-10,12,14-16H2,1-3H3
InChIKeyBJTGCZPPLBVNLM-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.27
Rot. Bonds5

About 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile

3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (PubChem CID 118746864) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
PubChem CID118746864
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESCOCC1CC2(CCN(Cc3cccc(C#N)c3)CC2)CN1C(C)C
InChIInChI=1S/C21H31N3O/c1-17(2)24-16-21(12-20(24)15-25-3)7-9-23(10-8-21)14-19-6-4-5-18(11-19)13-22/h4-6,11,17,20H,7-10,12,14-16H2,1-3H3
InChIKeyBJTGCZPPLBVNLM-UHFFFAOYSA-N
XLogP3.27
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile (CID 118746864) is 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is COCC1CC2(CCN(Cc3cccc(C#N)c3)CC2)CN1C(C)C.
What is the InChIKey of 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The InChIKey is BJTGCZPPLBVNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-17(2)24-16-21(12-20(24)15-25-3)7-9-23(10-8-21)14-19-6-4-5-18(11-19)13-22/h4-6,11,17,20H,7-10,12,14-16H2,1-3H3.
What are the key properties of 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile has a molecular weight of 341.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 118746864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).