3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile

C21H27N3O2 — CID 118560949

IUPAC3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile
SMILESCCN1CC2(CCN(CCc3cccc(C#N)c3)CC2)OC2(CC2)C1=O
InChIInChI=1S/C21H27N3O2/c1-2-24-16-20(26-21(7-8-21)19(24)25)9-12-23(13-10-20)11-6-17-4-3-5-18(14-17)15-22/h3-5,14H,2,6-13,16H2,1H3
InChIKeyRTSLZGAZLLEUEZ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.35
Rot. Bonds4

About 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile

3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile (PubChem CID 118560949) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile
PubChem CID118560949
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile
SMILESCCN1CC2(CCN(CCc3cccc(C#N)c3)CC2)OC2(CC2)C1=O
InChIInChI=1S/C21H27N3O2/c1-2-24-16-20(26-21(7-8-21)19(24)25)9-12-23(13-10-20)11-6-17-4-3-5-18(14-17)15-22/h3-5,14H,2,6-13,16H2,1H3
InChIKeyRTSLZGAZLLEUEZ-UHFFFAOYSA-N
XLogP2.35
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile with MolForge

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Related Compounds

12-ethyl-7-(2-phenylethyl)-4-oxa-7,12-diazadispiro[2.1.55.33]tridecan-13-one
CID 129053879
(5S)-8-benzyl-13-ethyl-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-14-one
CID 129053848
12-ethyl-8-[2-(3-methyl-2-pyridinyl)ethyl]-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-13-one;hydrochloride
CID 162315070
4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile
CID 129070051
9-benzyl-4-ethyl-2,2-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135332705
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile
CID 142930335
3-[2-methyl-3-oxo-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]benzonitrile;hydrochloride
CID 126744903
9-(2-phenylethyl)-4-propyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 57186218
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzonitrile
CID 24699758
12-ethyl-8-(2-phenylethylamino)-4-oxa-12-azadispiro[2.1.55.33]tridecan-13-one
CID 129053654

Frequently Asked Questions

What is the IUPAC name of 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile?
The IUPAC name of 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile (CID 118560949) is 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile is CCN1CC2(CCN(CCc3cccc(C#N)c3)CC2)OC2(CC2)C1=O.
What is the InChIKey of 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile?
The InChIKey is RTSLZGAZLLEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-24-16-20(26-21(7-8-21)19(24)25)9-12-23(13-10-20)11-6-17-4-3-5-18(14-17)15-22/h3-5,14H,2,6-13,16H2,1H3.
What are the key properties of 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile?
3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile has a molecular weight of 353.47 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile is sourced from PubChem (CID 118560949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).