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

C18H31N3O2 — CID 170592292

IUPAC2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C(C)C)CC2)C(=O)N1C(C)C
InChIInChI=1S/C18H31N3O2/c1-6-7-8-15-19-18(17(23)21(15)14(4)5)9-11-20(12-10-18)16(22)13(2)3/h13-14H,6-12H2,1-5H3
InChIKeyHFXPKYPKVKXNFW-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.84
Rot. Bonds5

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

2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170592292) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170592292
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C(C)C)CC2)C(=O)N1C(C)C
InChIInChI=1S/C18H31N3O2/c1-6-7-8-15-19-18(17(23)21(15)14(4)5)9-11-20(12-10-18)16(22)13(2)3/h13-14H,6-12H2,1-5H3
InChIKeyHFXPKYPKVKXNFW-UHFFFAOYSA-N
XLogP2.84
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.84
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-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 170592292) is 2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCN(C(=O)C(C)C)CC2)C(=O)N1C(C)C.
What is the InChIKey of 2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is HFXPKYPKVKXNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-7-8-15-19-18(17(23)21(15)14(4)5)9-11-20(12-10-18)16(22)13(2)3/h13-14H,6-12H2,1-5H3.
What are the key properties of 2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 321.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(2-methylpropanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170592292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).