2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone

C17H23NO3 — CID 116588327

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CC2CC3CCC(C2)N3)cc1OC
InChIInChI=1S/C17H23NO3/c1-20-16-6-3-12(10-17(16)21-2)15(19)9-11-7-13-4-5-14(8-11)18-13/h3,6,10-11,13-14,18H,4-5,7-9H2,1-2H3
InChIKeyRXYWVGJOXDEPIV-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.81
Rot. Bonds5

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 116588327) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID116588327
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CC2CC3CCC(C2)N3)cc1OC
InChIInChI=1S/C17H23NO3/c1-20-16-6-3-12(10-17(16)21-2)15(19)9-11-7-13-4-5-14(8-11)18-13/h3,6,10-11,13-14,18H,4-5,7-9H2,1-2H3
InChIKeyRXYWVGJOXDEPIV-UHFFFAOYSA-N
XLogP2.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate;hydrochloride
CID 170900899
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-fluorophenyl)ethanone
CID 116588289
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 119688395
7-azabicyclo[2.2.1]heptan-2-yl-(3,4-dimethoxyphenyl)methanone
CID 116575997
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]acetamide
CID 119777156
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 119754660
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(5-bromo-2-methoxyphenyl)propan-2-one
CID 116588440
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
methyl 3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119695137
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,5-dimethoxyphenyl)acetamide;hydrochloride
CID 119674276
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone (CID 116588327) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CC2CC3CCC(C2)N3)cc1OC.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is RXYWVGJOXDEPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-20-16-6-3-12(10-17(16)21-2)15(19)9-11-7-13-4-5-14(8-11)18-13/h3,6,10-11,13-14,18H,4-5,7-9H2,1-2H3.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 289.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 116588327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).