1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate

C24H30N2O4 — CID 155565770

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
SMILESCOc1ccc(CCN(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O4/c1-28-21-9-8-18(16-22(21)29-2)10-15-26(20-6-4-3-5-7-20)24(27)30-23-17-25-13-11-19(23)12-14-25/h3-9,16,19,23H,10-15,17H2,1-2H3
InChIKeyGNHXYBDOJNQUSM-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.98
Rot. Bonds7

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate (PubChem CID 155565770) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
PubChem CID155565770
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate
SMILESCOc1ccc(CCN(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1OC
InChIInChI=1S/C24H30N2O4/c1-28-21-9-8-18(16-22(21)29-2)10-15-26(20-6-4-3-5-7-20)24(27)30-23-17-25-13-11-19(23)12-14-25/h3-9,16,19,23H,10-15,17H2,1-2H3
InChIKeyGNHXYBDOJNQUSM-UHFFFAOYSA-N
XLogP3.98
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate (CID 155565770) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate is COc1ccc(CCN(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1OC.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate?
The InChIKey is GNHXYBDOJNQUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-28-21-9-8-18(16-22(21)29-2)10-15-26(20-6-4-3-5-7-20)24(27)30-23-17-25-13-11-19(23)12-14-25/h3-9,16,19,23H,10-15,17H2,1-2H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate has a molecular weight of 410.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-phenylcarbamate is sourced from PubChem (CID 155565770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).