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

C23H28N2O3 — CID 155562285

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate
SMILESCOc1ccc(CCN(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O3/c1-27-21-9-7-18(8-10-21)11-16-25(20-5-3-2-4-6-20)23(26)28-22-17-24-14-12-19(22)13-15-24/h2-10,19,22H,11-17H2,1H3
InChIKeyKHJKTXKHUACAIJ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.98
Rot. Bonds6

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

1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate (PubChem CID 155562285) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate
PubChem CID155562285
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate
SMILESCOc1ccc(CCN(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C23H28N2O3/c1-27-21-9-7-18(8-10-21)11-16-25(20-5-3-2-4-6-20)23(26)28-22-17-24-14-12-19(22)13-15-24/h2-10,19,22H,11-17H2,1H3
InChIKeyKHJKTXKHUACAIJ-UHFFFAOYSA-N
XLogP3.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate (CID 155562285) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate is COc1ccc(CCN(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate?
The InChIKey is KHJKTXKHUACAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-21-9-7-18(8-10-21)11-16-25(20-5-3-2-4-6-20)23(26)28-22-17-24-14-12-19(22)13-15-24/h2-10,19,22H,11-17H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate has a molecular weight of 380.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate is sourced from PubChem (CID 155562285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).