4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one

C15H22N2O — CID 117015355

IUPAC4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one
SMILESCCc1cccc(C)c1N1CCNCCCC1=O
InChIInChI=1S/C15H22N2O/c1-3-13-7-4-6-12(2)15(13)17-11-10-16-9-5-8-14(17)18/h4,6-7,16H,3,5,8-11H2,1-2H3
InChIKeySFGFUHVOXGJDMW-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.27
Rot. Bonds2

About 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one

4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one (PubChem CID 117015355) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one
PubChem CID117015355
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one
SMILESCCc1cccc(C)c1N1CCNCCCC1=O
InChIInChI=1S/C15H22N2O/c1-3-13-7-4-6-12(2)15(13)17-11-10-16-9-5-8-14(17)18/h4,6-7,16H,3,5,8-11H2,1-2H3
InChIKeySFGFUHVOXGJDMW-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dimethylphenyl)-1,4-diazocan-5-one
CID 117015352
4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one
CID 117023411
1-(2-ethyl-6-methylphenyl)-3-hydroxypiperidin-2-one
CID 117014103
1-(2-ethyl-6-methylphenyl)-3-methyl-1,4-diazocan-2-one
CID 117016262
1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
4-(2-methylphenyl)-1,4-diazepan-5-one
CID 45096923
1-(2-ethyl-6-methylphenyl)piperidin-4-one
CID 117028332
1-(2,6-diethylphenyl)imidazolidin-2-one
CID 115370429
4-(5-chloro-2-methylphenyl)-1,4-diazocan-5-one
CID 117015369
4-(azepane-1-carbonyl)-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
CID 113186430
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
2-(2-ethyl-6-methylphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 117002992

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one?
The IUPAC name of 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one (CID 117015355) is 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one.
What is the SMILES notation for 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one?
The canonical SMILES for 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one is CCc1cccc(C)c1N1CCNCCCC1=O.
What is the InChIKey of 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one?
The InChIKey is SFGFUHVOXGJDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-13-7-4-6-12(2)15(13)17-11-10-16-9-5-8-14(17)18/h4,6-7,16H,3,5,8-11H2,1-2H3.
What are the key properties of 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one?
4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one has a molecular weight of 246.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).