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

C21H31NO2 — CID 157287184

IUPAC1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
SMILESCCCCN1CC2CCCC(C1)C2(OC)c1cccc(C(C)=O)c1
InChIInChI=1S/C21H31NO2/c1-4-5-12-22-14-19-10-7-11-20(15-22)21(19,24-3)18-9-6-8-17(13-18)16(2)23/h6,8-9,13,19-20H,4-5,7,10-12,14-15H2,1-3H3
InChIKeyAXFAXDGONFNUCS-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.26
Rot. Bonds6

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

1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone (PubChem CID 157287184) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
PubChem CID157287184
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
SMILESCCCCN1CC2CCCC(C1)C2(OC)c1cccc(C(C)=O)c1
InChIInChI=1S/C21H31NO2/c1-4-5-12-22-14-19-10-7-11-20(15-22)21(19,24-3)18-9-6-8-17(13-18)16(2)23/h6,8-9,13,19-20H,4-5,7,10-12,14-15H2,1-3H3
InChIKeyAXFAXDGONFNUCS-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.26
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-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287178
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-[(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-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367992
3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide
CID 11373195
3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 153419714
3-[9-methoxy-3-[[(3R,6R)-3-tricyclo[3.1.0.02,6]hexanyl]methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139387389
3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383609
3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367877
3-[3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383276

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone (CID 157287184) is 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone is CCCCN1CC2CCCC(C1)C2(OC)c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The InChIKey is AXFAXDGONFNUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-4-5-12-22-14-19-10-7-11-20(15-22)21(19,24-3)18-9-6-8-17(13-18)16(2)23/h6,8-9,13,19-20H,4-5,7,10-12,14-15H2,1-3H3.
What are the key properties of 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone has a molecular weight of 329.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone is sourced from PubChem (CID 157287184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).