3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile

C17H23N3O — CID 118745672

IUPAC3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile
SMILESCN1CCC2(COCCN(Cc3cccc(C#N)c3)C2)C1
InChIInChI=1S/C17H23N3O/c1-19-6-5-17(12-19)13-20(7-8-21-14-17)11-16-4-2-3-15(9-16)10-18/h2-4,9H,5-8,11-14H2,1H3
InChIKeyGUPRGULFAOASTP-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.71
Rot. Bonds2

About 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile

3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile (PubChem CID 118745672) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile
PubChem CID118745672
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile
SMILESCN1CCC2(COCCN(Cc3cccc(C#N)c3)C2)C1
InChIInChI=1S/C17H23N3O/c1-19-6-5-17(12-19)13-20(7-8-21-14-17)11-16-4-2-3-15(9-16)10-18/h2-4,9H,5-8,11-14H2,1H3
InChIKeyGUPRGULFAOASTP-UHFFFAOYSA-N
XLogP1.71
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-[(3-Methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746846
3-[[3-(Methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 118746864
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746958
3-[[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzonitrile
CID 99960584
3-[(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118745671
4-Fluoro-3-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 62059412
4-Fluoro-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzonitrile
CID 62988689
4-Fluoro-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 64597294
2-Fluoro-5-[[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75426212
1-[4-(2-fluoro-5-methylbenzyl)-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 77079872
4-Fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzonitrile
CID 78947659
3-Fluoro-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 81543827

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile (CID 118745672) is 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile is CN1CCC2(COCCN(Cc3cccc(C#N)c3)C2)C1.
What is the InChIKey of 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile?
The InChIKey is GUPRGULFAOASTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-19-6-5-17(12-19)13-20(7-8-21-14-17)11-16-4-2-3-15(9-16)10-18/h2-4,9H,5-8,11-14H2,1H3.
What are the key properties of 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile?
3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile has a molecular weight of 285.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile is sourced from PubChem (CID 118745672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).