2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

C21H29NO2 — CID 57015859

IUPAC2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1cc(C(C)C)c(C=C2C(=O)C3CCN2CC3)c(C(C)C)c1
InChIInChI=1S/C21H29NO2/c1-13(2)17-10-16(24-5)11-18(14(3)4)19(17)12-20-21(23)15-6-8-22(20)9-7-15/h10-15H,6-9H2,1-5H3
InChIKeyRFWHEEWUEUMPAC-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.58
Rot. Bonds4

About 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 57015859) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID57015859
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCOc1cc(C(C)C)c(C=C2C(=O)C3CCN2CC3)c(C(C)C)c1
InChIInChI=1S/C21H29NO2/c1-13(2)17-10-16(24-5)11-18(14(3)4)19(17)12-20-21(23)15-6-8-22(20)9-7-15/h10-15H,6-9H2,1-5H3
InChIKeyRFWHEEWUEUMPAC-UHFFFAOYSA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one with MolForge

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Related Compounds

2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 57256217
4-methoxy-2,6-dimethylbenzaldehyde;2-[(4-methoxy-2,6-dimethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 157357378
2-[(2,4-dimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2857230
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538919
2-[(6-methoxy-3-pyridinyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 86050903
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
(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
2-[(4-chloro-3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 171137617
(2E)-2-[(2-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 777571
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 703511
4-methoxy-2,6-di(propan-2-yl)phenol
CID 19994197

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 57015859) is 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is COc1cc(C(C)C)c(C=C2C(=O)C3CCN2CC3)c(C(C)C)c1.
What is the InChIKey of 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is RFWHEEWUEUMPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13(2)17-10-16(24-5)11-18(14(3)4)19(17)12-20-21(23)15-6-8-22(20)9-7-15/h10-15H,6-9H2,1-5H3.
What are the key properties of 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 327.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-2,6-di(propan-2-yl)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 57015859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).