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

C19H24N2O3 — CID 133458483

IUPAC4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
SMILESCCOC1CC(O)C12CCN(c1cc(C#N)ccc1C(C)=O)CC2
InChIInChI=1S/C19H24N2O3/c1-3-24-18-11-17(23)19(18)6-8-21(9-7-19)16-10-14(12-20)4-5-15(16)13(2)22/h4-5,10,17-18,23H,3,6-9,11H2,1-2H3
InChIKeySARLBOQXXHYJQV-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.52
Rot. Bonds4

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

4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile (PubChem CID 133458483) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
PubChem CID133458483
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
SMILESCCOC1CC(O)C12CCN(c1cc(C#N)ccc1C(C)=O)CC2
InChIInChI=1S/C19H24N2O3/c1-3-24-18-11-17(23)19(18)6-8-21(9-7-19)16-10-14(12-20)4-5-15(16)13(2)22/h4-5,10,17-18,23H,3,6-9,11H2,1-2H3
InChIKeySARLBOQXXHYJQV-UHFFFAOYSA-N
XLogP2.52
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
CID 86777838
5-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl)thiophene-3-carbonitrile
CID 75377709
4-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]quinoline-2-carbonitrile
CID 97218063
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(4-ethyl-2-hydroxyphenyl)methanone
CID 124623467
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
(1R,3S)-3-ethoxy-7-(2,5,6-trimethylpyrimidin-4-yl)-7-azaspiro[3.5]nonan-1-ol
CID 97321248
4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile
CID 75521246
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-(4-methylphenyl)ethanone
CID 111456935
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]methanesulfonamide
CID 133466308
(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-(3-fluorophenyl)methanone
CID 111456864

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The IUPAC name of 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile (CID 133458483) is 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The canonical SMILES for 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile is CCOC1CC(O)C12CCN(c1cc(C#N)ccc1C(C)=O)CC2.
What is the InChIKey of 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The InChIKey is SARLBOQXXHYJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-24-18-11-17(23)19(18)6-8-21(9-7-19)16-10-14(12-20)4-5-15(16)13(2)22/h4-5,10,17-18,23H,3,6-9,11H2,1-2H3.
What are the key properties of 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile has a molecular weight of 328.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile is sourced from PubChem (CID 133458483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).