benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

C21H24N2O2 — CID 155515662

IUPACbenzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESO=C(OCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIInChI=1S/C21H24N2O2/c24-21(25-16-17-7-3-1-4-8-17)23(19-9-5-2-6-10-19)20-15-22-13-11-18(20)12-14-22/h1-10,18,20H,11-16H2
InChIKeyQZTQQKQHRWQZMZ-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.92
Rot. Bonds4

About benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (PubChem CID 155515662) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Namebenzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
PubChem CID155515662
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namebenzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESO=C(OCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2
InChIInChI=1S/C21H24N2O2/c24-21(25-16-17-7-3-1-4-8-17)23(19-9-5-2-6-10-19)20-15-22-13-11-18(20)12-14-22/h1-10,18,20H,11-16H2
InChIKeyQZTQQKQHRWQZMZ-UHFFFAOYSA-N
XLogP3.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The IUPAC name of benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (CID 155515662) is benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.
What is the SMILES notation for benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The canonical SMILES for benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is O=C(OCc1ccccc1)N(c1ccccc1)C1CN2CCC1CC2.
What is the InChIKey of benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The InChIKey is QZTQQKQHRWQZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-21(25-16-17-7-3-1-4-8-17)23(19-9-5-2-6-10-19)20-15-22-13-11-18(20)12-14-22/h1-10,18,20H,11-16H2.
What are the key properties of benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate has a molecular weight of 336.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 155515662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).