3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile

C22H23N3O — CID 11681731

IUPAC3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3cccc(C#N)c3)ccc2o1
InChIInChI=1S/C22H23N3O/c1-16-4-3-10-25(16)11-9-21-14-18-13-20(7-8-22(18)26-21)24-19-6-2-5-17(12-19)15-23/h2,5-8,12-14,16,24H,3-4,9-11H2,1H3/t16-/m1/s1
InChIKeyPEWLPDKQQBFTNZ-MRXNPFEDSA-N
MW345.45 g/mol
LogP5.07
Rot. Bonds5

About 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile

3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile (PubChem CID 11681731) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile
PubChem CID11681731
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3cccc(C#N)c3)ccc2o1
InChIInChI=1S/C22H23N3O/c1-16-4-3-10-25(16)11-9-21-14-18-13-20(7-8-22(18)26-21)24-19-6-2-5-17(12-19)15-23/h2,5-8,12-14,16,24H,3-4,9-11H2,1H3/t16-/m1/s1
InChIKeyPEWLPDKQQBFTNZ-MRXNPFEDSA-N
XLogP5.07
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile (CID 11681731) is 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile is C[C@@H]1CCCN1CCc1cc2cc(Nc3cccc(C#N)c3)ccc2o1.
What is the InChIKey of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile?
The InChIKey is PEWLPDKQQBFTNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O/c1-16-4-3-10-25(16)11-9-21-14-18-13-20(7-8-22(18)26-21)24-19-6-2-5-17(12-19)15-23/h2,5-8,12-14,16,24H,3-4,9-11H2,1H3/t16-/m1/s1.
What are the key properties of 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile?
3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile has a molecular weight of 345.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile is sourced from PubChem (CID 11681731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).