4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile

C17H21N3O — CID 3233332

IUPAC4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
SMILESCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2
InChIInChI=1S/C17H21N3O/c1-14(21)20-8-6-17(7-9-20)12-19(13-17)11-16-4-2-15(10-18)3-5-16/h2-5H,6-9,11-13H2,1H3
InChIKeyQHYKCHYDUMZSLK-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.00
Rot. Bonds2

About 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile

4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile (PubChem CID 3233332) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
PubChem CID3233332
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile
SMILESCC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2
InChIInChI=1S/C17H21N3O/c1-14(21)20-8-6-17(7-9-20)12-19(13-17)11-16-4-2-15(10-18)3-5-16/h2-5H,6-9,11-13H2,1H3
InChIKeyQHYKCHYDUMZSLK-UHFFFAOYSA-N
XLogP2.00
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile (CID 3233332) is 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile is CC(=O)N1CCC2(CC1)CN(Cc1ccc(C#N)cc1)C2.
What is the InChIKey of 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile?
The InChIKey is QHYKCHYDUMZSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-14(21)20-8-6-17(7-9-20)12-19(13-17)11-16-4-2-15(10-18)3-5-16/h2-5H,6-9,11-13H2,1H3.
What are the key properties of 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile?
4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-acetyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 3233332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).