2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C24H28ClNO2 — CID 7653209

IUPAC2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COc2ccc(-c3ccccc3)cc2Cl)C1
InChIInChI=1S/C24H28ClNO2/c1-23(2)12-19-13-24(3,15-23)16-26(19)22(27)14-28-21-10-9-18(11-20(21)25)17-7-5-4-6-8-17/h4-11,19H,12-16H2,1-3H3/t19-,24-/m1/s1
InChIKeyJXSQHGWMWNGADD-NTKDMRAZSA-N
MW397.95 g/mol
LogP5.81
Rot. Bonds4

About 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 7653209) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID7653209
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COc2ccc(-c3ccccc3)cc2Cl)C1
InChIInChI=1S/C24H28ClNO2/c1-23(2)12-19-13-24(3,15-23)16-26(19)22(27)14-28-21-10-9-18(11-20(21)25)17-7-5-4-6-8-17/h4-11,19H,12-16H2,1-3H3/t19-,24-/m1/s1
InChIKeyJXSQHGWMWNGADD-NTKDMRAZSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 23736823
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-phenylbenzoate
CID 50937544
2-[4-(4-methylphenoxy)phenoxy]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11915299
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2446803
2-(2-chloro-4-phenylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119401188
N-[(2,4-dichlorophenoxy)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108881051
2-(2-acetyl-4,6-dichlorophenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3447333
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11891557
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 23879687
2-(3,5-ditert-butylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2445445

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 7653209) is 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COc2ccc(-c3ccccc3)cc2Cl)C1.
What is the InChIKey of 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is JXSQHGWMWNGADD-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H28ClNO2/c1-23(2)12-19-13-24(3,15-23)16-26(19)22(27)14-28-21-10-9-18(11-20(21)25)17-7-5-4-6-8-17/h4-11,19H,12-16H2,1-3H3/t19-,24-/m1/s1.
What are the key properties of 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 397.95 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-phenylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 7653209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).