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

C22H25N3O2 — CID 2822570

IUPAC[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ON=C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H25N3O2/c26-22(23-18-10-5-2-6-11-18)27-24-19-14-20-12-7-13-21(15-19)25(20)16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2,(H,23,26)
InChIKeyADSVGKGPAPLVBG-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.81
Rot. Bonds4

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

[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate (PubChem CID 2822570) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate.

Molecular Properties

Compound Name[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate
PubChem CID2822570
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ON=C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H25N3O2/c26-22(23-18-10-5-2-6-11-18)27-24-19-14-20-12-7-13-21(15-19)25(20)16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2,(H,23,26)
InChIKeyADSVGKGPAPLVBG-UHFFFAOYSA-N
XLogP4.81
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
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] N-phenylcarbamate?
The IUPAC name of [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate (CID 2822570) is [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate.
What is the SMILES notation for [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate?
The canonical SMILES for [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate is O=C(Nc1ccccc1)ON=C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate?
The InChIKey is ADSVGKGPAPLVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-22(23-18-10-5-2-6-11-18)27-24-19-14-20-12-7-13-21(15-19)25(20)16-17-8-3-1-4-9-17/h1-6,8-11,20-21H,7,12-16H2,(H,23,26).
What are the key properties of [(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate?
[(9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene)amino] N-phenylcarbamate has a molecular weight of 363.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 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] N-phenylcarbamate is sourced from PubChem (CID 2822570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).