1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone

C16H22N2O2 — CID 79968379

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)C1CN2CCN1CC2
InChIInChI=1S/C16H22N2O2/c1-12-3-4-16(20-2)13(9-12)10-15(19)14-11-17-5-7-18(14)8-6-17/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyFAEMPEYHOSKRNP-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.12
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone (PubChem CID 79968379) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone
PubChem CID79968379
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)C1CN2CCN1CC2
InChIInChI=1S/C16H22N2O2/c1-12-3-4-16(20-2)13(9-12)10-15(19)14-11-17-5-7-18(14)8-6-17/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyFAEMPEYHOSKRNP-UHFFFAOYSA-N
XLogP1.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclooctyl-2-(2-methoxy-5-methylphenyl)ethanone
CID 80601651
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
2-(2-methoxy-5-methylphenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572657
1-(2,3-dihydro-1H-indol-3-yl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 116594701
1-(4,4-dimethylcyclohexyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 65391197
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
2-(2-methoxy-5-methylphenyl)-1-(3-methylcyclopentyl)ethanone
CID 65402780
2-(2-methoxy-5-methylphenyl)-1-(4-methoxypyrrolidin-2-yl)ethanone
CID 116560715
2-(2-methoxy-5-methylphenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 115385766
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
1-(2-methoxy-5-methylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056851
2-(2-methoxy-5-methylphenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114965714

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone (CID 79968379) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone is COc1ccc(C)cc1CC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone?
The InChIKey is FAEMPEYHOSKRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-3-4-16(20-2)13(9-12)10-15(19)14-11-17-5-7-18(14)8-6-17/h3-4,9,14H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 79968379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).