4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

C24H26N2O — CID 10451051

IUPAC4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C24H26N2O/c1-17-4-3-5-18(2)26(17)13-12-23-15-22-14-21(10-11-24(22)27-23)20-8-6-19(16-25)7-9-20/h6-11,14-15,17-18H,3-5,12-13H2,1-2H3/t17-,18+
InChIKeyDCIRDTIBHJXEGG-HDICACEKSA-N
MW358.49 g/mol
LogP5.78
Rot. Bonds4

About 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 10451051) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID10451051
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C24H26N2O/c1-17-4-3-5-18(2)26(17)13-12-23-15-22-14-21(10-11-24(22)27-23)20-8-6-19(16-25)7-9-20/h6-11,14-15,17-18H,3-5,12-13H2,1-2H3/t17-,18+
InChIKeyDCIRDTIBHJXEGG-HDICACEKSA-N
XLogP5.78
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile (CID 10451051) is 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile is C[C@@H]1CCC[C@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1.
What is the InChIKey of 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is DCIRDTIBHJXEGG-HDICACEKSA-N. The full InChI is InChI=1S/C24H26N2O/c1-17-4-3-5-18(2)26(17)13-12-23-15-22-14-21(10-11-24(22)27-23)20-8-6-19(16-25)7-9-20/h6-11,14-15,17-18H,3-5,12-13H2,1-2H3/t17-,18+.
What are the key properties of 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile?
4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 358.49 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 10451051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).