4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile

C22H23N3O — CID 11573764

IUPAC4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C22H23N3O/c1-16-3-2-11-25(16)12-10-21-14-18-13-20(8-9-22(18)26-21)24-19-6-4-17(15-23)5-7-19/h4-9,13-14,16,24H,2-3,10-12H2,1H3/t16-/m1/s1
InChIKeyKYBHNQOWEZBROX-MRXNPFEDSA-N
MW345.45 g/mol
LogP5.07
Rot. Bonds5

About 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile

4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile (PubChem CID 11573764) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile
PubChem CID11573764
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C22H23N3O/c1-16-3-2-11-25(16)12-10-21-14-18-13-20(8-9-22(18)26-21)24-19-6-4-17(15-23)5-7-19/h4-9,13-14,16,24H,2-3,10-12H2,1H3/t16-/m1/s1
InChIKeyKYBHNQOWEZBROX-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 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile (CID 11573764) is 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile is C[C@@H]1CCCN1CCc1cc2cc(Nc3ccc(C#N)cc3)ccc2o1.
What is the InChIKey of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile?
The InChIKey is KYBHNQOWEZBROX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O/c1-16-3-2-11-25(16)12-10-21-14-18-13-20(8-9-22(18)26-21)24-19-6-4-17(15-23)5-7-19/h4-9,13-14,16,24H,2-3,10-12H2,1H3/t16-/m1/s1.
What are the key properties of 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile?
4-[[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 4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]amino]benzonitrile is sourced from PubChem (CID 11573764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).