4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile

C28H27N3O — CID 164617841

IUPAC4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CNC4CCNCC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-19-2-6-21(7-3-19)26-15-28-27(14-25(26)22-8-4-20(16-29)5-9-22)23(18-32-28)17-31-24-10-12-30-13-11-24/h2-9,14-15,18,24,30-31H,10-13,17H2,1H3
InChIKeyDGYQVPZDHUEMAO-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.79
Rot. Bonds5

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

4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 164617841) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID164617841
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CNC4CCNCC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-19-2-6-21(7-3-19)26-15-28-27(14-25(26)22-8-4-20(16-29)5-9-22)23(18-32-28)17-31-24-10-12-30-13-11-24/h2-9,14-15,18,24,30-31H,10-13,17H2,1H3
InChIKeyDGYQVPZDHUEMAO-UHFFFAOYSA-N
XLogP5.79
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile (CID 164617841) is 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is Cc1ccc(-c2cc3occ(CNC4CCNCC4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is DGYQVPZDHUEMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-19-2-6-21(7-3-19)26-15-28-27(14-25(26)22-8-4-20(16-29)5-9-22)23(18-32-28)17-31-24-10-12-30-13-11-24/h2-9,14-15,18,24,30-31H,10-13,17H2,1H3.
What are the key properties of 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile?
4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 421.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylphenyl)-3-[(piperidin-4-ylamino)methyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164617841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).