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

C20H25Cl2NO3 — CID 2425936

IUPAC2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC(=O)c1cc(Cl)cc(Cl)c1OCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C20H25Cl2NO3/c1-12(24)15-5-13(21)6-16(22)18(15)26-9-17(25)23-11-20(4)8-14(23)7-19(2,3)10-20/h5-6,14H,7-11H2,1-4H3/t14-,20-/m0/s1
InChIKeyFHNSCNKKPHWGMI-XOBRGWDASA-N
MW398.33 g/mol
LogP5.00
Rot. Bonds4

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

2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 2425936) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID2425936
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC Name2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCC(=O)c1cc(Cl)cc(Cl)c1OCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C20H25Cl2NO3/c1-12(24)15-5-13(21)6-16(22)18(15)26-9-17(25)23-11-20(4)8-14(23)7-19(2,3)10-20/h5-6,14H,7-11H2,1-4H3/t14-,20-/m0/s1
InChIKeyFHNSCNKKPHWGMI-XOBRGWDASA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 2425936) is 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is CC(=O)c1cc(Cl)cc(Cl)c1OCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2.
What is the InChIKey of 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is FHNSCNKKPHWGMI-XOBRGWDASA-N. The full InChI is InChI=1S/C20H25Cl2NO3/c1-12(24)15-5-13(21)6-16(22)18(15)26-9-17(25)23-11-20(4)8-14(23)7-19(2,3)10-20/h5-6,14H,7-11H2,1-4H3/t14-,20-/m0/s1.
What are the key properties of 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 398.33 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4,6-dichlorophenoxy)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 2425936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).