2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

C19H27NO2 — CID 3534130

IUPAC2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C19H27NO2/c1-18(2)10-15-11-19(3,12-18)13-20(15)17(21)9-14-5-7-16(22-4)8-6-14/h5-8,15H,9-13H2,1-4H3
InChIKeyGBRCEHJRYNZBFN-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.66
Rot. Bonds3

About 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (PubChem CID 3534130) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
PubChem CID3534130
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIInChI=1S/C19H27NO2/c1-18(2)10-15-11-19(3,12-18)13-20(15)17(21)9-14-5-7-16(22-4)8-6-14/h5-8,15H,9-13H2,1-4H3
InChIKeyGBRCEHJRYNZBFN-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (CID 3534130) is 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The InChIKey is GBRCEHJRYNZBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-18(2)10-15-11-19(3,12-18)13-20(15)17(21)9-14-5-7-16(22-4)8-6-14/h5-8,15H,9-13H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone has a molecular weight of 301.43 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is sourced from PubChem (CID 3534130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).