1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane

C19H28N2O3 — CID 142181733

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane
SMILESCC.CCn1c(=O)n(C2CCC3(CC2)OCCO3)c2ccccc21
InChIInChI=1S/C17H22N2O3.C2H6/c1-2-18-14-5-3-4-6-15(14)19(16(18)20)13-7-9-17(10-8-13)21-11-12-22-17;1-2/h3-6,13H,2,7-12H2,1H3;1-2H3
InChIKeyRQODXZNKGVZDOF-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.71
Rot. Bonds2

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane (PubChem CID 142181733) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane
PubChem CID142181733
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane
SMILESCC.CCn1c(=O)n(C2CCC3(CC2)OCCO3)c2ccccc21
InChIInChI=1S/C17H22N2O3.C2H6/c1-2-18-14-5-3-4-6-15(14)19(16(18)20)13-7-9-17(10-8-13)21-11-12-22-17;1-2/h3-6,13H,2,7-12H2,1H3;1-2H3
InChIKeyRQODXZNKGVZDOF-UHFFFAOYSA-N
XLogP3.71
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-3-(2-iminopropyl)benzimidazol-2-one
CID 123464550
2-[2-oxo-3-(oxolan-3-yl)benzimidazol-1-yl]acetaldehyde
CID 58842239
1-(methylsulfinylmethyl)-3-piperidin-4-ylbenzimidazol-2-one
CID 172968692
1-(2-aminobutyl)-3-ethylbenzimidazol-2-one
CID 82168070
1-(2-phenylethyl)-3-piperidin-4-ylbenzimidazol-2-one
CID 154396127
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1,2-benzothiazol-3-one
CID 81428658
1-ethyl-3-(2-ethylbutyl)benzimidazol-2-one
CID 116621288
1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-methylpyridin-2-one
CID 59541137
2-[2-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-1,3-dihydroisoindole;ethane
CID 91078285
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 2-(3-ethyl-2-oxobenzimidazol-1-yl)acetate
CID 124780854
1-[1-[(1-methylcyclooctyl)methyl]piperidin-4-yl]-3-prop-2-ynylbenzimidazol-2-one
CID 15908052
1-benzyl-3-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazol-2-one
CID 18465448

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane (CID 142181733) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane is CC.CCn1c(=O)n(C2CCC3(CC2)OCCO3)c2ccccc21.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane?
The InChIKey is RQODXZNKGVZDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3.C2H6/c1-2-18-14-5-3-4-6-15(14)19(16(18)20)13-7-9-17(10-8-13)21-11-12-22-17;1-2/h3-6,13H,2,7-12H2,1H3;1-2H3.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane has a molecular weight of 332.44 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethylbenzimidazol-2-one;ethane is sourced from PubChem (CID 142181733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).