2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane

C19H35N3O2 — CID 170592027

IUPAC2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
SMILESCC.CCCCC1=NC2(CCN(C(=O)C(C)C)CC2)C(=O)N1CC
InChIInChI=1S/C17H29N3O2.C2H6/c1-5-7-8-14-18-17(16(22)20(14)6-2)9-11-19(12-10-17)15(21)13(3)4;1-2/h13H,5-12H2,1-4H3;1-2H3
InChIKeyPTVOQVWPQNHTJL-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.48
Rot. Bonds5

About 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane

2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane (PubChem CID 170592027) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane.

Molecular Properties

Compound Name2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
PubChem CID170592027
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
SMILESCC.CCCCC1=NC2(CCN(C(=O)C(C)C)CC2)C(=O)N1CC
InChIInChI=1S/C17H29N3O2.C2H6/c1-5-7-8-14-18-17(16(22)20(14)6-2)9-11-19(12-10-17)15(21)13(3)4;1-2/h13H,5-12H2,1-4H3;1-2H3
InChIKeyPTVOQVWPQNHTJL-UHFFFAOYSA-N
XLogP3.48
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Methylbutyl)-8-[(2-oxopyrrolidin-1-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46991451
2-(3-Methylbutyl)-8-(4-oxopentanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46992235
Methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 50954799
2-Butyl-8-(2,2,3,3,3-pentafluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170411849
2-Butyl-3-ethyl-8-(2-fluoro-2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592013
2-Butyl-8-(2,2-difluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592065
2-Butyl-3-methyl-8-(3,3,3-trifluoropropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane
CID 170592101
2-Butyl-8-(4,4-difluorocyclohexyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592255
2-Butyl-8-(3,3-difluorocyclobutanecarbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592339
2-Butyl-8-(1-fluorocyclopentanecarbonyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592420
2-Butyl-8-(2,2-difluoropropanoyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592433
2-Butyl-8-(3-fluoropropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592472

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The IUPAC name of 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane (CID 170592027) is 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane.
What is the SMILES notation for 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The canonical SMILES for 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane is CC.CCCCC1=NC2(CCN(C(=O)C(C)C)CC2)C(=O)N1CC.
What is the InChIKey of 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
The InChIKey is PTVOQVWPQNHTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.C2H6/c1-5-7-8-14-18-17(16(22)20(14)6-2)9-11-19(12-10-17)15(21)13(3)4;1-2/h13H,5-12H2,1-4H3;1-2H3.
What are the key properties of 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane?
2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane has a molecular weight of 337.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethyl-8-(2-methylpropanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one;ethane is sourced from PubChem (CID 170592027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).