1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone

C18H25NO2 — CID 157287178

IUPAC1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
SMILESCOC1(c2cccc(C(C)=O)c2)C2CCCC1CN(C)C2
InChIInChI=1S/C18H25NO2/c1-13(20)14-6-4-7-15(10-14)18(21-3)16-8-5-9-17(18)12-19(2)11-16/h4,6-7,10,16-17H,5,8-9,11-12H2,1-3H3
InChIKeyKDKBNPNDRBZODF-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.09
Rot. Bonds3

About 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone

1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone (PubChem CID 157287178) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
PubChem CID157287178
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
SMILESCOC1(c2cccc(C(C)=O)c2)C2CCCC1CN(C)C2
InChIInChI=1S/C18H25NO2/c1-13(20)14-6-4-7-15(10-14)18(21-3)16-8-5-9-17(18)12-19(2)11-16/h4,6-7,10,16-17H,5,8-9,11-12H2,1-3H3
InChIKeyKDKBNPNDRBZODF-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287182
1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287184
9-(3-iodophenyl)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonane
CID 153419726
(1R,5S)-9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane
CID 3037099
(1S,5S)-9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane
CID 90677991
3-[3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383276
3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367877
3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367874
3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139368226
3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367864
3-(9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzamide
CID 139383396
3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 163774785

Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone (CID 157287178) is 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone is COC1(c2cccc(C(C)=O)c2)C2CCCC1CN(C)C2.
What is the InChIKey of 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The InChIKey is KDKBNPNDRBZODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(20)14-6-4-7-15(10-14)18(21-3)16-8-5-9-17(18)12-19(2)11-16/h4,6-7,10,16-17H,5,8-9,11-12H2,1-3H3.
What are the key properties of 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone has a molecular weight of 287.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone is sourced from PubChem (CID 157287178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).