(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C19H25NO3 — CID 110537880

IUPAC(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOc1cc(/C=C2/C(=O)C3CCN2CC3)ccc1OC(C)C
InChIInChI=1S/C19H25NO3/c1-4-22-18-12-14(5-6-17(18)23-13(2)3)11-16-19(21)15-7-9-20(16)10-8-15/h5-6,11-13,15H,4,7-10H2,1-3H3/b16-11-
InChIKeyYPMHRJVVKVXAJL-WJDWOHSUSA-N
MW315.41 g/mol
LogP3.51
Rot. Bonds5

About (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110537880) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110537880
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOc1cc(/C=C2/C(=O)C3CCN2CC3)ccc1OC(C)C
InChIInChI=1S/C19H25NO3/c1-4-22-18-12-14(5-6-17(18)23-13(2)3)11-16-19(21)15-7-9-20(16)10-8-15/h5-6,11-13,15H,4,7-10H2,1-3H3/b16-11-
InChIKeyYPMHRJVVKVXAJL-WJDWOHSUSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538486
(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110533030
(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539286
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
4-ethenyl-2-ethoxy-1-propan-2-yloxybenzene
CID 118269443
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354435
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(3-ethoxy-4-propan-2-yloxyphenyl)methylidenehydrazine
CID 168529586

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110537880) is (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCOc1cc(/C=C2/C(=O)C3CCN2CC3)ccc1OC(C)C.
What is the InChIKey of (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is YPMHRJVVKVXAJL-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-22-18-12-14(5-6-17(18)23-13(2)3)11-16-19(21)15-7-9-20(16)10-8-15/h5-6,11-13,15H,4,7-10H2,1-3H3/b16-11-.
What are the key properties of (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 315.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110537880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).