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

C20H29NO2 — CID 157287182

IUPAC1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
SMILESCCCN1CC2CCCC(C1)C2(OC)c1cccc(C(C)=O)c1
InChIInChI=1S/C20H29NO2/c1-4-11-21-13-18-9-6-10-19(14-21)20(18,23-3)17-8-5-7-16(12-17)15(2)22/h5,7-8,12,18-19H,4,6,9-11,13-14H2,1-3H3
InChIKeyRDJXEGQRLYOZII-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.87
Rot. Bonds5

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

1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone (PubChem CID 157287182) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
PubChem CID157287182
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
SMILESCCCN1CC2CCCC(C1)C2(OC)c1cccc(C(C)=O)c1
InChIInChI=1S/C20H29NO2/c1-4-11-21-13-18-9-6-10-19(14-21)20(18,23-3)17-8-5-7-16(12-17)15(2)22/h5,7-8,12,18-19H,4,6,9-11,13-14H2,1-3H3
InChIKeyRDJXEGQRLYOZII-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287184
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-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 163774785
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-[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-[(1R,5R)-9-methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]phenol
CID 170906272
3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367877

Frequently Asked Questions

What is the IUPAC name of 1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The IUPAC name of 1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone (CID 157287182) is 1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone is CCCN1CC2CCCC(C1)C2(OC)c1cccc(C(C)=O)c1.
What is the InChIKey of 1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
The InChIKey is RDJXEGQRLYOZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-4-11-21-13-18-9-6-10-19(14-21)20(18,23-3)17-8-5-7-16(12-17)15(2)22/h5,7-8,12,18-19H,4,6,9-11,13-14H2,1-3H3.
What are the key properties of 1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone?
1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone has a molecular weight of 315.46 g/mol, XLogP of 3.87, 5 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-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone is sourced from PubChem (CID 157287182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).