2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C19H26N2O — CID 58663241

IUPAC2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C19H26N2O/c1-3-4-7-17-20-19(12-5-6-13-19)18(22)21(17)14-16-10-8-15(2)9-11-16/h8-11H,3-7,12-14H2,1-2H3
InChIKeyYBLDMTWPOCHKCM-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.24
Rot. Bonds5

About 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 58663241) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID58663241
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(C)cc1
InChIInChI=1S/C19H26N2O/c1-3-4-7-17-20-19(12-5-6-13-19)18(22)21(17)14-16-10-8-15(2)9-11-16/h8-11H,3-7,12-14H2,1-2H3
InChIKeyYBLDMTWPOCHKCM-UHFFFAOYSA-N
XLogP4.24
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 58663241) is 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(C)cc1.
What is the InChIKey of 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is YBLDMTWPOCHKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c1-3-4-7-17-20-19(12-5-6-13-19)18(22)21(17)14-16-10-8-15(2)9-11-16/h8-11H,3-7,12-14H2,1-2H3.
What are the key properties of 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?
2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 298.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 58663241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).