(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C18H23NO2 — CID 110539286

IUPAC(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C18H23NO2/c1-2-3-12-21-16-6-4-14(5-7-16)13-17-18(20)15-8-10-19(17)11-9-15/h4-7,13,15H,2-3,8-12H2,1H3/b17-13-
InChIKeyBWWHGFXLULINJX-LGMDPLHJSA-N
MW285.39 g/mol
LogP3.50
Rot. Bonds5

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

(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110539286) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110539286
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C18H23NO2/c1-2-3-12-21-16-6-4-14(5-7-16)13-17-18(20)15-8-10-19(17)11-9-15/h4-7,13,15H,2-3,8-12H2,1H3/b17-13-
InChIKeyBWWHGFXLULINJX-LGMDPLHJSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538620
4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 158575252
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535125
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110533030
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110539286) is (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCCCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1.
What is the InChIKey of (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is BWWHGFXLULINJX-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-3-12-21-16-6-4-14(5-7-16)13-17-18(20)15-8-10-19(17)11-9-15/h4-7,13,15H,2-3,8-12H2,1H3/b17-13-.
What are the key properties of (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 285.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110539286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).