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

C19H31N3O2 — CID 170411900

IUPAC2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C3CCCCC3)CC2)C(=O)N1C
InChIInChI=1S/C19H31N3O2/c1-3-4-10-16-20-19(18(24)21(16)2)11-13-22(14-12-19)17(23)15-8-6-5-7-9-15/h15H,3-14H2,1-2H3
InChIKeyJKFQNFBCUNFKBI-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.99
Rot. Bonds4

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

2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170411900) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170411900
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCN(C(=O)C3CCCCC3)CC2)C(=O)N1C
InChIInChI=1S/C19H31N3O2/c1-3-4-10-16-20-19(18(24)21(16)2)11-13-22(14-12-19)17(23)15-8-6-5-7-9-15/h15H,3-14H2,1-2H3
InChIKeyJKFQNFBCUNFKBI-UHFFFAOYSA-N
XLogP2.99
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 170411900) is 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCN(C(=O)C3CCCCC3)CC2)C(=O)N1C.
What is the InChIKey of 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JKFQNFBCUNFKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-3-4-10-16-20-19(18(24)21(16)2)11-13-22(14-12-19)17(23)15-8-6-5-7-9-15/h15H,3-14H2,1-2H3.
What are the key properties of 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 333.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-(cyclohexanecarbonyl)-3-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170411900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).