4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile

C18H22N4O3 — CID 71928223

IUPAC4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile
SMILESCC(C)N1C(=O)NC2(CCN(CCOc3ccc(C#N)cc3)C2)C1=O
InChIInChI=1S/C18H22N4O3/c1-13(2)22-16(23)18(20-17(22)24)7-8-21(12-18)9-10-25-15-5-3-14(11-19)4-6-15/h3-6,13H,7-10,12H2,1-2H3,(H,20,24)
InChIKeyHPVOGWCRDRTEMF-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.34
Rot. Bonds5

About 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile

4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile (PubChem CID 71928223) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile
PubChem CID71928223
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile
SMILESCC(C)N1C(=O)NC2(CCN(CCOc3ccc(C#N)cc3)C2)C1=O
InChIInChI=1S/C18H22N4O3/c1-13(2)22-16(23)18(20-17(22)24)7-8-21(12-18)9-10-25-15-5-3-14(11-19)4-6-15/h3-6,13H,7-10,12H2,1-2H3,(H,20,24)
InChIKeyHPVOGWCRDRTEMF-UHFFFAOYSA-N
XLogP1.34
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
CID 71928181
(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017686
3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324709
2-oxo-1'-[2-[(2-oxo-1-propan-2-yl-3H-indol-5-yl)oxy]ethyl]spiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997797
(5S)-7-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97008299
(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97004096
4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
CID 107404531
4-[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]ethoxy]benzonitrile
CID 2548392
1'-[2-[4-[(1S)-1-methylsulfonylethyl]phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997228
(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97084105
(3R)-1-[2-(4-cyanophenoxy)ethyl]-3-hydroxypiperidine-3-carboxamide
CID 129486676
1'-[2-(4-aminophenoxy)ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168997467

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile (CID 71928223) is 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile is CC(C)N1C(=O)NC2(CCN(CCOc3ccc(C#N)cc3)C2)C1=O.
What is the InChIKey of 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile?
The InChIKey is HPVOGWCRDRTEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13(2)22-16(23)18(20-17(22)24)7-8-21(12-18)9-10-25-15-5-3-14(11-19)4-6-15/h3-6,13H,7-10,12H2,1-2H3,(H,20,24).
What are the key properties of 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile?
4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile has a molecular weight of 342.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)ethoxy]benzonitrile is sourced from PubChem (CID 71928223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).