4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile

C17H22N2O2 — CID 86777838

IUPAC4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
SMILESCCOC1CC(O)C12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H22N2O2/c1-2-21-16-11-15(20)17(16)7-9-19(10-8-17)14-5-3-13(12-18)4-6-14/h3-6,15-16,20H,2,7-11H2,1H3
InChIKeyKJLNYHLJQPJWOB-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.31
Rot. Bonds3

About 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile

4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile (PubChem CID 86777838) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
PubChem CID86777838
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
SMILESCCOC1CC(O)C12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C17H22N2O2/c1-2-21-16-11-15(20)17(16)7-9-19(10-8-17)14-5-3-13(12-18)4-6-14/h3-6,15-16,20H,2,7-11H2,1H3
InChIKeyKJLNYHLJQPJWOB-UHFFFAOYSA-N
XLogP2.31
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The IUPAC name of 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile (CID 86777838) is 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile.
What is the SMILES notation for 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The canonical SMILES for 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile is CCOC1CC(O)C12CCN(c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The InChIKey is KJLNYHLJQPJWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-21-16-11-15(20)17(16)7-9-19(10-8-17)14-5-3-13(12-18)4-6-14/h3-6,15-16,20H,2,7-11H2,1H3.
What are the key properties of 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile has a molecular weight of 286.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile is sourced from PubChem (CID 86777838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).