2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C17H29N3O2 — CID 46985402

IUPAC2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C(CC)CC)CC2)C(=O)N1
InChIInChI=1S/C17H29N3O2/c1-4-7-8-14-18-16(22)17(19-14)9-11-20(12-10-17)15(21)13(5-2)6-3/h13H,4-12H2,1-3H3,(H,18,19,22)
InChIKeyICVNIRYHHNVUBC-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.50
Rot. Bonds6

About 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 46985402) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID46985402
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C(CC)CC)CC2)C(=O)N1
InChIInChI=1S/C17H29N3O2/c1-4-7-8-14-18-16(22)17(19-14)9-11-20(12-10-17)15(21)13(5-2)6-3/h13H,4-12H2,1-3H3,(H,18,19,22)
InChIKeyICVNIRYHHNVUBC-UHFFFAOYSA-N
XLogP2.50
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
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
2-(3-Methylbutyl)-8-[(4-methylpiperazin-1-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46999670
Ethyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 50950780
Methyl 2-(3-methylbutyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 50954799
2-(3-Methylbutyl)-8-[3-(2-oxopiperidin-1-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 46985749
2-cyclopropyl-N-ethyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 46985220
8-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-(3-methylbutyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 95047136
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 46985402) is 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCN(C(=O)C(CC)CC)CC2)C(=O)N1.
What is the InChIKey of 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is ICVNIRYHHNVUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-4-7-8-14-18-16(22)17(19-14)9-11-20(12-10-17)15(21)13(5-2)6-3/h13H,4-12H2,1-3H3,(H,18,19,22).
What are the key properties of 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 307.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(2-ethylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 46985402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).