4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile

C17H20N4O2 — CID 118417819

IUPAC4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile
SMILESCCN1C(=O)N(Cc2ccc(C#N)cc2)C2(CCNCC2)C1=O
InChIInChI=1S/C17H20N4O2/c1-2-20-15(22)17(7-9-19-10-8-17)21(16(20)23)12-14-5-3-13(11-18)4-6-14/h3-6,19H,2,7-10,12H2,1H3
InChIKeyYBBKPRJKMXDQSR-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.46
Rot. Bonds3

About 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile

4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile (PubChem CID 118417819) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile
PubChem CID118417819
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile
SMILESCCN1C(=O)N(Cc2ccc(C#N)cc2)C2(CCNCC2)C1=O
InChIInChI=1S/C17H20N4O2/c1-2-20-15(22)17(7-9-19-10-8-17)21(16(20)23)12-14-5-3-13(11-18)4-6-14/h3-6,19H,2,7-10,12H2,1H3
InChIKeyYBBKPRJKMXDQSR-UHFFFAOYSA-N
XLogP1.46
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile (CID 118417819) is 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile is CCN1C(=O)N(Cc2ccc(C#N)cc2)C2(CCNCC2)C1=O.
What is the InChIKey of 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile?
The InChIKey is YBBKPRJKMXDQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-20-15(22)17(7-9-19-10-8-17)21(16(20)23)12-14-5-3-13(11-18)4-6-14/h3-6,19H,2,7-10,12H2,1H3.
What are the key properties of 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile?
4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile has a molecular weight of 312.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 118417819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).