3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile

C22H25N3 — CID 130202522

IUPAC3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CNC2(CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C22H25N3/c1-17-6-5-9-20(14-23)21(17)25-15-22(24-16-25)12-10-19(11-13-22)18-7-3-2-4-8-18/h2-9,19,24H,10-13,15-16H2,1H3
InChIKeyAUACTPXSUKLDFU-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.33
Rot. Bonds2

About 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile

3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile (PubChem CID 130202522) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
PubChem CID130202522
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile
SMILESCc1cccc(C#N)c1N1CNC2(CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C22H25N3/c1-17-6-5-9-20(14-23)21(17)25-15-22(24-16-25)12-10-19(11-13-22)18-7-3-2-4-8-18/h2-9,19,24H,10-13,15-16H2,1H3
InChIKeyAUACTPXSUKLDFU-UHFFFAOYSA-N
XLogP4.33
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile?
The IUPAC name of 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile (CID 130202522) is 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile.
What is the SMILES notation for 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile?
The canonical SMILES for 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile is Cc1cccc(C#N)c1N1CNC2(CCC(c3ccccc3)CC2)C1.
What is the InChIKey of 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile?
The InChIKey is AUACTPXSUKLDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-17-6-5-9-20(14-23)21(17)25-15-22(24-16-25)12-10-19(11-13-22)18-7-3-2-4-8-18/h2-9,19,24H,10-13,15-16H2,1H3.
What are the key properties of 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile?
3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile has a molecular weight of 331.46 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(8-phenyl-1,3-diazaspiro[4.5]decan-3-yl)benzonitrile is sourced from PubChem (CID 130202522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).