2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C12H21N3O — CID 170411778

IUPAC2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCNCC2)C(=O)N1C
InChIInChI=1S/C12H21N3O/c1-3-4-5-10-14-12(11(16)15(10)2)6-8-13-9-7-12/h13H,3-9H2,1-2H3
InChIKeyXZOSYWIKLJGVBP-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.17
Rot. Bonds3

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

2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170411778) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170411778
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCNCC2)C(=O)N1C
InChIInChI=1S/C12H21N3O/c1-3-4-5-10-14-12(11(16)15(10)2)6-8-13-9-7-12/h13H,3-9H2,1-2H3
InChIKeyXZOSYWIKLJGVBP-UHFFFAOYSA-N
XLogP1.17
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 170411778) is 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCNCC2)C(=O)N1C.
What is the InChIKey of 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is XZOSYWIKLJGVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-4-5-10-14-12(11(16)15(10)2)6-8-13-9-7-12/h13H,3-9H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 223.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170411778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).