3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile

C24H28N2O — CID 170711278

IUPAC3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile
SMILESCCCc1cc(-c2ccc3c(c2)C2(CCNCC2)OC3)ccc1CCC#N
InChIInChI=1S/C24H28N2O/c1-2-4-19-15-20(7-6-18(19)5-3-12-25)21-8-9-22-17-27-24(23(22)16-21)10-13-26-14-11-24/h6-9,15-16,26H,2-5,10-11,13-14,17H2,1H3
InChIKeyRNKZHZZAOMQFSD-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.87
Rot. Bonds5

About 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile

3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile (PubChem CID 170711278) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile
PubChem CID170711278
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile
SMILESCCCc1cc(-c2ccc3c(c2)C2(CCNCC2)OC3)ccc1CCC#N
InChIInChI=1S/C24H28N2O/c1-2-4-19-15-20(7-6-18(19)5-3-12-25)21-8-9-22-17-27-24(23(22)16-21)10-13-26-14-11-24/h6-9,15-16,26H,2-5,10-11,13-14,17H2,1H3
InChIKeyRNKZHZZAOMQFSD-UHFFFAOYSA-N
XLogP4.87
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile?
The IUPAC name of 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile (CID 170711278) is 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile?
The canonical SMILES for 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile is CCCc1cc(-c2ccc3c(c2)C2(CCNCC2)OC3)ccc1CCC#N.
What is the InChIKey of 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile?
The InChIKey is RNKZHZZAOMQFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-2-4-19-15-20(7-6-18(19)5-3-12-25)21-8-9-22-17-27-24(23(22)16-21)10-13-26-14-11-24/h6-9,15-16,26H,2-5,10-11,13-14,17H2,1H3.
What are the key properties of 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile?
3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile has a molecular weight of 360.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-5-ylphenyl)propanenitrile is sourced from PubChem (CID 170711278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).