N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide

C25H28N2O3 — CID 162763894

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCCCOc1ccccc1-c1cccc2cc(C(=O)NC3CN4CCC3CC4)oc12
InChIInChI=1S/C25H28N2O3/c1-2-14-29-22-9-4-3-7-19(22)20-8-5-6-18-15-23(30-24(18)20)25(28)26-21-16-27-12-10-17(21)11-13-27/h3-9,15,17,21H,2,10-14,16H2,1H3,(H,26,28)
InChIKeyRCTCLAYBQAOZJL-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.71
Rot. Bonds6

About N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide (PubChem CID 162763894) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide
PubChem CID162763894
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCCCOc1ccccc1-c1cccc2cc(C(=O)NC3CN4CCC3CC4)oc12
InChIInChI=1S/C25H28N2O3/c1-2-14-29-22-9-4-3-7-19(22)20-8-5-6-18-15-23(30-24(18)20)25(28)26-21-16-27-12-10-17(21)11-13-27/h3-9,15,17,21H,2,10-14,16H2,1H3,(H,26,28)
InChIKeyRCTCLAYBQAOZJL-UHFFFAOYSA-N
XLogP4.71
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide (CID 162763894) is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide is CCCOc1ccccc1-c1cccc2cc(C(=O)NC3CN4CCC3CC4)oc12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is RCTCLAYBQAOZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-2-14-29-22-9-4-3-7-19(22)20-8-5-6-18-15-23(30-24(18)20)25(28)26-21-16-27-12-10-17(21)11-13-27/h3-9,15,17,21H,2,10-14,16H2,1H3,(H,26,28).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-(2-propoxyphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 162763894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).