N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide

C25H28N2O2 — CID 54157401

IUPACN-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccccc1)c1ccc2occ(C3CCN4CCCC4C3)c2c1
InChIInChI=1S/C25H28N2O2/c1-2-27(25(28)18-7-4-3-5-8-18)21-10-11-24-22(16-21)23(17-29-24)19-12-14-26-13-6-9-20(26)15-19/h3-5,7-8,10-11,16-17,19-20H,2,6,9,12-15H2,1H3
InChIKeyOMAXXDQVUHVMFI-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.44
Rot. Bonds4

About N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide

N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide (PubChem CID 54157401) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide.

Molecular Properties

Compound NameN-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide
PubChem CID54157401
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccccc1)c1ccc2occ(C3CCN4CCCC4C3)c2c1
InChIInChI=1S/C25H28N2O2/c1-2-27(25(28)18-7-4-3-5-8-18)21-10-11-24-22(16-21)23(17-29-24)19-12-14-26-13-6-9-20(26)15-19/h3-5,7-8,10-11,16-17,19-20H,2,6,9,12-15H2,1H3
InChIKeyOMAXXDQVUHVMFI-UHFFFAOYSA-N
XLogP5.44
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide?
The IUPAC name of N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide (CID 54157401) is N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide.
What is the SMILES notation for N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide?
The canonical SMILES for N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide is CCN(C(=O)c1ccccc1)c1ccc2occ(C3CCN4CCCC4C3)c2c1.
What is the InChIKey of N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide?
The InChIKey is OMAXXDQVUHVMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-27(25(28)18-7-4-3-5-8-18)21-10-11-24-22(16-21)23(17-29-24)19-12-14-26-13-6-9-20(26)15-19/h3-5,7-8,10-11,16-17,19-20H,2,6,9,12-15H2,1H3.
What are the key properties of N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide?
N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide has a molecular weight of 388.51 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide is sourced from PubChem (CID 54157401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).