[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate

C22H24N2O2 — CID 2822575

IUPAC[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate
SMILESO=C(ON=C1CC2CCCC(C1)N2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O2/c25-22(18-10-5-2-6-11-18)26-23-19-14-20-12-7-13-21(15-19)24(20)16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2
InChIKeyWCOADNSFDMGVHH-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.42
Rot. Bonds4

About [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate

[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate (PubChem CID 2822575) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate
PubChem CID2822575
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate
SMILESO=C(ON=C1CC2CCCC(C1)N2Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O2/c25-22(18-10-5-2-6-11-18)26-23-19-14-20-12-7-13-21(15-19)24(20)16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2
InChIKeyWCOADNSFDMGVHH-UHFFFAOYSA-N
XLogP4.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate?
The IUPAC name of [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate (CID 2822575) is [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate.
What is the SMILES notation for [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate?
The canonical SMILES for [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate is O=C(ON=C1CC2CCCC(C1)N2Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate?
The InChIKey is WCOADNSFDMGVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-22(18-10-5-2-6-11-18)26-23-19-14-20-12-7-13-21(15-19)24(20)16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2.
What are the key properties of [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate?
[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate has a molecular weight of 348.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] benzoate is sourced from PubChem (CID 2822575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).