4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile

C23H24N2O — CID 10360149

IUPAC4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESCC1CCCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C23H24N2O/c1-17-4-2-3-12-25(17)13-11-22-15-21-14-20(9-10-23(21)26-22)19-7-5-18(16-24)6-8-19/h5-10,14-15,17H,2-4,11-13H2,1H3
InChIKeyIHTBDEYRRPLDAI-UHFFFAOYSA-N
MW344.46 g/mol
LogP5.39
Rot. Bonds4

About 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile

4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 10360149) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID10360149
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESCC1CCCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C23H24N2O/c1-17-4-2-3-12-25(17)13-11-22-15-21-14-20(9-10-23(21)26-22)19-7-5-18(16-24)6-8-19/h5-10,14-15,17H,2-4,11-13H2,1H3
InChIKeyIHTBDEYRRPLDAI-UHFFFAOYSA-N
XLogP5.39
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile (CID 10360149) is 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile is CC1CCCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1.
What is the InChIKey of 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is IHTBDEYRRPLDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c1-17-4-2-3-12-25(17)13-11-22-15-21-14-20(9-10-23(21)26-22)19-7-5-18(16-24)6-8-19/h5-10,14-15,17H,2-4,11-13H2,1H3.
What are the key properties of 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile?
4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 344.46 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 10360149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).