4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

C19H25N3O — CID 3233592

IUPAC4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESCC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C19H25N3O/c1-16(23)22-11-8-19(9-12-22)7-2-10-21(15-19)14-18-5-3-17(13-20)4-6-18/h3-6H,2,7-12,14-15H2,1H3
InChIKeyHWVDIOQBXQLDKB-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.78
Rot. Bonds2

About 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile

4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (PubChem CID 3233592) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
PubChem CID3233592
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
SMILESCC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIInChI=1S/C19H25N3O/c1-16(23)22-11-8-19(9-12-22)7-2-10-21(15-19)14-18-5-3-17(13-20)4-6-18/h3-6H,2,7-12,14-15H2,1H3
InChIKeyHWVDIOQBXQLDKB-UHFFFAOYSA-N
XLogP2.78
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile (CID 3233592) is 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is CC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1.
What is the InChIKey of 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
The InChIKey is HWVDIOQBXQLDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-16(23)22-11-8-19(9-12-22)7-2-10-21(15-19)14-18-5-3-17(13-20)4-6-18/h3-6H,2,7-12,14-15H2,1H3.
What are the key properties of 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile?
4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile has a molecular weight of 311.43 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 3233592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).