4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

C28H27N3O — CID 164619003

IUPAC4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCCc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-2-19-3-7-22(8-4-19)26-14-28-27(13-25(26)21-9-5-20(15-29)6-10-21)23(18-32-28)16-31-24-11-12-30-17-24/h3-10,13-14,18,24,30-31H,2,11-12,16-17H2,1H3
InChIKeyHOEYFJLKLPLYBY-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.65
Rot. Bonds6

About 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 164619003) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID164619003
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCCc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-2-19-3-7-22(8-4-19)26-14-28-27(13-25(26)21-9-5-20(15-29)6-10-21)23(18-32-28)16-31-24-11-12-30-17-24/h3-10,13-14,18,24,30-31H,2,11-12,16-17H2,1H3
InChIKeyHOEYFJLKLPLYBY-UHFFFAOYSA-N
XLogP5.65
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (CID 164619003) is 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is CCc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is HOEYFJLKLPLYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-2-19-3-7-22(8-4-19)26-14-28-27(13-25(26)21-9-5-20(15-29)6-10-21)23(18-32-28)16-31-24-11-12-30-17-24/h3-10,13-14,18,24,30-31H,2,11-12,16-17H2,1H3.
What are the key properties of 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 421.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-ethylphenyl)-3-[(pyrrolidin-3-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164619003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).