(2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine

C22H24N2O — CID 19391732

IUPAC(2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
SMILESCOc1ccccc1C/N=C1C(=C/c2ccccc2)/N2CCC/1CC2
InChIInChI=1S/C22H24N2O/c1-25-21-10-6-5-9-19(21)16-23-22-18-11-13-24(14-12-18)20(22)15-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3/b20-15-,23-22+
InChIKeyBTYJBUBEXDAZEA-PKEPYMRNSA-N
MW332.45 g/mol
LogP4.40
Rot. Bonds4

About (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine

(2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine (PubChem CID 19391732) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
PubChem CID19391732
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
SMILESCOc1ccccc1C/N=C1C(=C/c2ccccc2)/N2CCC/1CC2
InChIInChI=1S/C22H24N2O/c1-25-21-10-6-5-9-19(21)16-23-22-18-11-13-24(14-12-18)20(22)15-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3/b20-15-,23-22+
InChIKeyBTYJBUBEXDAZEA-PKEPYMRNSA-N
XLogP4.40
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The IUPAC name of (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine (CID 19391732) is (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine is COc1ccccc1C/N=C1C(=C/c2ccccc2)/N2CCC/1CC2.
What is the InChIKey of (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The InChIKey is BTYJBUBEXDAZEA-PKEPYMRNSA-N. The full InChI is InChI=1S/C22H24N2O/c1-25-21-10-6-5-9-19(21)16-23-22-18-11-13-24(14-12-18)20(22)15-17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3/b20-15-,23-22+.
What are the key properties of (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
(2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine has a molecular weight of 332.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 19391732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).