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

C28H27N3O — CID 164611239

IUPAC4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CN4CCN(C)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-20-3-7-22(8-4-20)26-16-28-27(15-25(26)23-9-5-21(17-29)6-10-23)24(19-32-28)18-31-13-11-30(2)12-14-31/h3-10,15-16,19H,11-14,18H2,1-2H3
InChIKeyXDYMMLDNURHRGR-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.69
Rot. Bonds4

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

4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile (PubChem CID 164611239) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile
PubChem CID164611239
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3occ(CN4CCN(C)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H27N3O/c1-20-3-7-22(8-4-20)26-16-28-27(15-25(26)23-9-5-21(17-29)6-10-23)24(19-32-28)18-31-13-11-30(2)12-14-31/h3-10,15-16,19H,11-14,18H2,1-2H3
InChIKeyXDYMMLDNURHRGR-UHFFFAOYSA-N
XLogP5.69
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile (CID 164611239) is 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile is Cc1ccc(-c2cc3occ(CN4CCN(C)CC4)c3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile?
The InChIKey is XDYMMLDNURHRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-20-3-7-22(8-4-20)26-16-28-27(15-25(26)23-9-5-21(17-29)6-10-23)24(19-32-28)18-31-13-11-30(2)12-14-31/h3-10,15-16,19H,11-14,18H2,1-2H3.
What are the key properties of 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile?
4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile has a molecular weight of 421.54 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylphenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164611239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).