3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile

C18H24N2O2 — CID 118742393

IUPAC3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESCCOC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C18H24N2O2/c1-2-21-17-11-18(22-14-17)6-8-20(9-7-18)13-16-5-3-4-15(10-16)12-19/h3-5,10,17H,2,6-9,11,13-14H2,1H3
InChIKeyXEWRJBOBRIMFCL-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.72
Rot. Bonds4

About 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile

3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile (PubChem CID 118742393) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
PubChem CID118742393
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESCCOC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C18H24N2O2/c1-2-21-17-11-18(22-14-17)6-8-20(9-7-18)13-16-5-3-4-15(10-16)12-19/h3-5,10,17H,2,6-9,11,13-14H2,1H3
InChIKeyXEWRJBOBRIMFCL-UHFFFAOYSA-N
XLogP2.72
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile
CID 97459926
3-Ethoxy-8-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 118742391
8-[(3,4-Dimethylphenyl)methyl]-3-ethoxy-1-oxa-8-azaspiro[4.5]decane
CID 118742396
3-Ethoxy-8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 118742398
3-[(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 118743843
8-[(2-Fluorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 118743845
3-Methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 118743849
3-Ethoxy-8-[(3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 118743998
4-(3-Methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
CID 118744934
3-[[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 118746864
3-[(2S,5S)-9-benzyl-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
CID 60160420
3-[(3-Methoxy-7-azaspiro[3.5]nonan-7-yl)methyl]benzonitrile
CID 110197973

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile (CID 118742393) is 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile is CCOC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.
What is the InChIKey of 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The InChIKey is XEWRJBOBRIMFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-2-21-17-11-18(22-14-17)6-8-20(9-7-18)13-16-5-3-4-15(10-16)12-19/h3-5,10,17H,2,6-9,11,13-14H2,1H3.
What are the key properties of 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile has a molecular weight of 300.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile is sourced from PubChem (CID 118742393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).