9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

C17H23NO2 — CID 62712156

IUPAC9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCOc1cccc(CN2C3CCCC2CC(=O)C3)c1
InChIInChI=1S/C17H23NO2/c1-2-20-17-8-3-5-13(9-17)12-18-14-6-4-7-15(18)11-16(19)10-14/h3,5,8-9,14-15H,2,4,6-7,10-12H2,1H3
InChIKeyUOJHHWQWODKODC-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.17
Rot. Bonds4

About 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62712156) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62712156
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCOc1cccc(CN2C3CCCC2CC(=O)C3)c1
InChIInChI=1S/C17H23NO2/c1-2-20-17-8-3-5-13(9-17)12-18-14-6-4-7-15(18)11-16(19)10-14/h3,5,8-9,14-15H,2,4,6-7,10-12H2,1H3
InChIKeyUOJHHWQWODKODC-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62712519
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
4-amino-1-cyclohexyl-5-(3-ethoxyphenyl)pyrrolidin-2-one
CID 82193310
2-[(2R)-1-cyclopentyl-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51901392
(1S,6R)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 50953360
3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858
1-[(3-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781917
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
8-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233101
9-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713932
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
CID 124516544

Frequently Asked Questions

What is the IUPAC name of 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 62712156) is 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is CCOc1cccc(CN2C3CCCC2CC(=O)C3)c1.
What is the InChIKey of 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is UOJHHWQWODKODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-20-17-8-3-5-13(9-17)12-18-14-6-4-7-15(18)11-16(19)10-14/h3,5,8-9,14-15H,2,4,6-7,10-12H2,1H3.
What are the key properties of 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 273.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62712156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).