2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

C21H30N2O3 — CID 11906825

IUPAC2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCOc1ccc(/C(C)=N\OCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1
InChIInChI=1S/C21H30N2O3/c1-15(16-6-8-18(25-5)9-7-16)22-26-12-19(24)23-14-21(4)11-17(23)10-20(2,3)13-21/h6-9,17H,10-14H2,1-5H3/b22-15-/t17-,21-/m0/s1
InChIKeyYTQJQMDUOCLHHT-MLDXBRNASA-N
MW358.48 g/mol
LogP3.86
Rot. Bonds5

About 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone

2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 11906825) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID11906825
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCOc1ccc(/C(C)=N\OCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1
InChIInChI=1S/C21H30N2O3/c1-15(16-6-8-18(25-5)9-7-16)22-26-12-19(24)23-14-21(4)11-17(23)10-20(2,3)13-21/h6-9,17H,10-14H2,1-5H3/b22-15-/t17-,21-/m0/s1
InChIKeyYTQJQMDUOCLHHT-MLDXBRNASA-N
XLogP3.86
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7494002
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methoxybenzoate
CID 7703289
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 2471622
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98124322
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 50930515
2-[4-(4-methylphenoxy)phenoxy]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11915299
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
2-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 50930549
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(diethylamino)benzoate
CID 23961013

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (CID 11906825) is 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is COc1ccc(/C(C)=N\OCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1.
What is the InChIKey of 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is YTQJQMDUOCLHHT-MLDXBRNASA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(16-6-8-18(25-5)9-7-16)22-26-12-19(24)23-14-21(4)11-17(23)10-20(2,3)13-21/h6-9,17H,10-14H2,1-5H3/b22-15-/t17-,21-/m0/s1.
What are the key properties of 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 358.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 11906825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).