3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one

C16H28N2O3 — CID 83246794

IUPAC3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one
SMILESCC(C)CC1NC2(CCCC2)C(=O)N1CC1COCCO1
InChIInChI=1S/C16H28N2O3/c1-12(2)9-14-17-16(5-3-4-6-16)15(19)18(14)10-13-11-20-7-8-21-13/h12-14,17H,3-11H2,1-2H3
InChIKeyIOZHRHNQLZUPDI-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.52
Rot. Bonds4

About 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one

3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 83246794) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one
PubChem CID83246794
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one
SMILESCC(C)CC1NC2(CCCC2)C(=O)N1CC1COCCO1
InChIInChI=1S/C16H28N2O3/c1-12(2)9-14-17-16(5-3-4-6-16)15(19)18(14)10-13-11-20-7-8-21-13/h12-14,17H,3-11H2,1-2H3
InChIKeyIOZHRHNQLZUPDI-UHFFFAOYSA-N
XLogP1.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylpropyl)-6-(oxan-2-ylmethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83256741
2-(2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one
CID 83253151
3-[(2-methylcyclopentyl)methyl]-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 107421436
2-(2-methylpropyl)-3-(thiolan-3-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 107298986
3-(2-methoxy-2-methylpropyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 104767782
6-[(1-methylcyclopentyl)methyl]-5-(2-methylpropyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83257010
2-ethyl-3-(oxolan-3-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83255122
2-ethyl-3-[(4-ethylmorpholin-2-yl)methyl]-1,3-diazaspiro[4.4]nonan-4-one
CID 114401595
3-(5-methylhexan-2-yl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83263925
3-(3,3-dimethylbutan-2-yl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 104830781
5-(2-methylpropyl)-6-(2-pyrrolidin-1-ylpropyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83270788
2-(2-methylpropyl)-3-(3-methylsulfonylpropyl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83245792

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one (CID 83246794) is 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one is CC(C)CC1NC2(CCCC2)C(=O)N1CC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is IOZHRHNQLZUPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(2)9-14-17-16(5-3-4-6-16)15(19)18(14)10-13-11-20-7-8-21-13/h12-14,17H,3-11H2,1-2H3.
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one?
3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 296.41 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethyl)-2-(2-methylpropyl)-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 83246794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).