N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine

C20H22ClN3O — CID 46881754

IUPACN-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
SMILESCN1C2CCC1CC(=NOC(c1ccc(Cl)cc1)c1cccnc1)C2
InChIInChI=1S/C20H22ClN3O/c1-24-18-8-9-19(24)12-17(11-18)23-25-20(15-3-2-10-22-13-15)14-4-6-16(21)7-5-14/h2-7,10,13,18-20H,8-9,11-12H2,1H3
InChIKeyAUVWHVWXONGUOB-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.45
Rot. Bonds4

About N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine

N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine (PubChem CID 46881754) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
PubChem CID46881754
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC NameN-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine
SMILESCN1C2CCC1CC(=NOC(c1ccc(Cl)cc1)c1cccnc1)C2
InChIInChI=1S/C20H22ClN3O/c1-24-18-8-9-19(24)12-17(11-18)23-25-20(15-3-2-10-22-13-15)14-4-6-16(21)7-5-14/h2-7,10,13,18-20H,8-9,11-12H2,1H3
InChIKeyAUVWHVWXONGUOB-UHFFFAOYSA-N
XLogP4.45
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The IUPAC name of N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine (CID 46881754) is N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine.
What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The canonical SMILES for N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine is CN1C2CCC1CC(=NOC(c1ccc(Cl)cc1)c1cccnc1)C2.
What is the InChIKey of N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
The InChIKey is AUVWHVWXONGUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-24-18-8-9-19(24)12-17(11-18)23-25-20(15-3-2-10-22-13-15)14-4-6-16(21)7-5-14/h2-7,10,13,18-20H,8-9,11-12H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine?
N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine has a molecular weight of 355.87 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyridin-3-ylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octan-3-imine is sourced from PubChem (CID 46881754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).