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

C17H21N5O2 — CID 82147862

IUPAC2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2(CC1)NC(=O)N(CCN)C2=O
InChIInChI=1S/C17H21N5O2/c18-7-10-22-15(23)17(20-16(22)24)5-8-21(9-6-17)12-14-4-2-1-3-13(14)11-19/h1-4H,5-10,12,18H2,(H,20,24)
InChIKeyLGQCMABJILMBLK-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.40
Rot. Bonds4

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

2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile (PubChem CID 82147862) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile
PubChem CID82147862
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2(CC1)NC(=O)N(CCN)C2=O
InChIInChI=1S/C17H21N5O2/c18-7-10-22-15(23)17(20-16(22)24)5-8-21(9-6-17)12-14-4-2-1-3-13(14)11-19/h1-4H,5-10,12,18H2,(H,20,24)
InChIKeyLGQCMABJILMBLK-UHFFFAOYSA-N
XLogP0.40
TPSA102.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile (CID 82147862) is 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCC2(CC1)NC(=O)N(CCN)C2=O.
What is the InChIKey of 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
The InChIKey is LGQCMABJILMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c18-7-10-22-15(23)17(20-16(22)24)5-8-21(9-6-17)12-14-4-2-1-3-13(14)11-19/h1-4H,5-10,12,18H2,(H,20,24).
What are the key properties of 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile?
2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile has a molecular weight of 327.39 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 82147862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).