N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine

C21H23FN2O2 — CID 78138881

IUPACN-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine
SMILESFc1cccc(COc2ccccc2C=NOC2CN3CCC2CC3)c1
InChIInChI=1S/C21H23FN2O2/c22-19-6-3-4-16(12-19)15-25-20-7-2-1-5-18(20)13-23-26-21-14-24-10-8-17(21)9-11-24/h1-7,12-13,17,21H,8-11,14-15H2
InChIKeyIJNFRLBWBBKDQQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.85
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine

N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine (PubChem CID 78138881) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine
PubChem CID78138881
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine
SMILESFc1cccc(COc2ccccc2C=NOC2CN3CCC2CC3)c1
InChIInChI=1S/C21H23FN2O2/c22-19-6-3-4-16(12-19)15-25-20-7-2-1-5-18(20)13-23-26-21-14-24-10-8-17(21)9-11-24/h1-7,12-13,17,21H,8-11,14-15H2
InChIKeyIJNFRLBWBBKDQQ-UHFFFAOYSA-N
XLogP3.85
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.85
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

(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-chlorophenyl)methoxy]phenyl]methanimine
CID 71652832
(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanimine
CID 71653129
(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine
CID 71652988
N-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 798181
[2-[(3-fluorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168529846
N-[[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382104
N-benzyl-N'-[(Z)-[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8903011
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]benzene
CID 43141601
N'-[(Z)-[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 8902994
3-chloro-N-[(Z)-[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126058826
1-fluoro-3-[[2-[(3-fluorophenyl)methyl]phenoxy]methyl]benzene
CID 141193012

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine (CID 78138881) is N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine is Fc1cccc(COc2ccccc2C=NOC2CN3CCC2CC3)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine?
The InChIKey is IJNFRLBWBBKDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-19-6-3-4-16(12-19)15-25-20-7-2-1-5-18(20)13-23-26-21-14-24-10-8-17(21)9-11-24/h1-7,12-13,17,21H,8-11,14-15H2.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine?
N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine has a molecular weight of 354.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine is sourced from PubChem (CID 78138881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).