(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine

C21H22Cl2N2O2 — CID 71652988

IUPAC(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine
SMILESClc1cccc(Cl)c1COc1ccccc1/C=N/OC1CN2CCC1CC2
InChIInChI=1S/C21H22Cl2N2O2/c22-18-5-3-6-19(23)17(18)14-26-20-7-2-1-4-16(20)12-24-27-21-13-25-10-8-15(21)9-11-25/h1-7,12,15,21H,8-11,13-14H2/b24-12+
InChIKeyMEHHKNPZDDGADU-WYMPLXKRSA-N
MW405.33 g/mol
LogP5.02
Rot. Bonds6

About (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine

(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine (PubChem CID 71652988) has the molecular formula C21H22Cl2N2O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine
PubChem CID71652988
Molecular FormulaC21H22Cl2N2O2
Molecular Weight405.33 g/mol
Exact Mass404.11
IUPAC Name(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine
SMILESClc1cccc(Cl)c1COc1ccccc1/C=N/OC1CN2CCC1CC2
InChIInChI=1S/C21H22Cl2N2O2/c22-18-5-3-6-19(23)17(18)14-26-20-7-2-1-4-16(20)12-24-27-21-13-25-10-8-15(21)9-11-25/h1-7,12,15,21H,8-11,13-14H2/b24-12+
InChIKeyMEHHKNPZDDGADU-WYMPLXKRSA-N
XLogP5.02
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.02
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'}

Analyze (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine with MolForge

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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
N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(3-fluorophenyl)methoxy]phenyl]methanimine
CID 78138881
(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanimine
CID 71653129
N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382695
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158951
2-[(2-bromophenoxy)methyl]-1,3-dichlorobenzene
CID 28825797
2-[2-[(2,6-dichlorophenyl)methoxy]phenoxy]ethanol
CID 78879031
N-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,2,2-trichloroethanimine
CID 158604866
1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol
CID 91565469
(5Z)-5-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6250922
[2-[(2,6-dichlorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63677225

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine?
The IUPAC name of (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine (CID 71652988) is (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine.
What is the SMILES notation for (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine?
The canonical SMILES for (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine is Clc1cccc(Cl)c1COc1ccccc1/C=N/OC1CN2CCC1CC2.
What is the InChIKey of (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine?
The InChIKey is MEHHKNPZDDGADU-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2/c22-18-5-3-6-19(23)17(18)14-26-20-7-2-1-4-16(20)12-24-27-21-13-25-10-8-15(21)9-11-25/h1-7,12,15,21H,8-11,13-14H2/b24-12+.
What are the key properties of (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine?
(E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine has a molecular weight of 405.33 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methanimine is sourced from PubChem (CID 71652988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).