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

C21H30N2O4 — CID 50930515

IUPAC2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCOc1ccc(/C=N\OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1OC
InChIInChI=1S/C21H30N2O4/c1-20(2)9-16-10-21(3,13-20)14-23(16)19(24)12-27-22-11-15-6-7-17(25-4)18(8-15)26-5/h6-8,11,16H,9-10,12-14H2,1-5H3/b22-11-/t16-,21+/m1/s1
InChIKeyNIPMSDJZBJJBEX-RDYGCKMGSA-N
MW374.48 g/mol
LogP3.48
Rot. Bonds6

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

2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone (PubChem CID 50930515) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.

Molecular Properties

Compound Name2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
PubChem CID50930515
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
SMILESCOc1ccc(/C=N\OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1OC
InChIInChI=1S/C21H30N2O4/c1-20(2)9-16-10-21(3,13-20)14-23(16)19(24)12-27-22-11-15-6-7-17(25-4)18(8-15)26-5/h6-8,11,16H,9-10,12-14H2,1-5H3/b22-11-/t16-,21+/m1/s1
InChIKeyNIPMSDJZBJJBEX-RDYGCKMGSA-N
XLogP3.48
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone with MolForge

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Related Compounds

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)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 50930549
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[2-hydroxy-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]indol-3-yl]iminoacetamide
CID 135648329
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminoacetamide
CID 136856631
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-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 3527180
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776572
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108510143
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628
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-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The IUPAC name of 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) is 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone.
What is the SMILES notation for 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The canonical SMILES for 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is COc1ccc(/C=N\OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1OC.
What is the InChIKey of 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
The InChIKey is NIPMSDJZBJJBEX-RDYGCKMGSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-20(2)9-16-10-21(3,13-20)14-23(16)19(24)12-27-22-11-15-6-7-17(25-4)18(8-15)26-5/h6-8,11,16H,9-10,12-14H2,1-5H3/b22-11-/t16-,21+/m1/s1.
What are the key properties of 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone?
2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone has a molecular weight of 374.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxy-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone is sourced from PubChem (CID 50930515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).