4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile

C19H25N3O2 — CID 133139578

IUPAC4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
SMILESCN(C)C1CCOC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C19H25N3O2/c1-21(2)17-7-12-24-19(13-17)8-10-22(11-9-19)18(23)16-5-3-15(14-20)4-6-16/h3-6,17H,7-13H2,1-2H3
InChIKeyYZIVLMZZTOZMJN-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.27
Rot. Bonds2

About 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile

4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile (PubChem CID 133139578) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
PubChem CID133139578
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
SMILESCN(C)C1CCOC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C19H25N3O2/c1-21(2)17-7-12-24-19(13-17)8-10-22(11-9-19)18(23)16-5-3-15(14-20)4-6-16/h3-6,17H,7-13H2,1-2H3
InChIKeyYZIVLMZZTOZMJN-UHFFFAOYSA-N
XLogP2.27
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone
CID 131648665
4-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile
CID 135105902
[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
CID 131691635
4-(dimethylamino)-N-phenyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919087
4-(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzonitrile
CID 22975687
[(3S)-3-(dimethylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone
CID 97450581
(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 110203454
phenyl-(4-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 110131063
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
CID 131691645
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
1-(4-cyanobenzoyl)-4-(dimethylamino)piperidine-2-carboxylic acid
CID 134078784

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile (CID 133139578) is 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile is CN(C)C1CCOC2(CCN(C(=O)c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile?
The InChIKey is YZIVLMZZTOZMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-21(2)17-7-12-24-19(13-17)8-10-22(11-9-19)18(23)16-5-3-15(14-20)4-6-16/h3-6,17H,7-13H2,1-2H3.
What are the key properties of 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile?
4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]benzonitrile is sourced from PubChem (CID 133139578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).