4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile

C27H27N3O — CID 164620421

IUPAC4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
SMILESCNCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12
InChIInChI=1S/C27H27N3O/c1-19-4-8-21(9-5-19)25-15-27-26(23(18-31-27)17-30(3)13-12-29-2)14-24(25)22-10-6-20(16-28)7-11-22/h4-11,14-15,18,29H,12-13,17H2,1-3H3
InChIKeyNIMJPIJRCLKPFK-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.60
Rot. Bonds7

About 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile

4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile (PubChem CID 164620421) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
PubChem CID164620421
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
SMILESCNCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12
InChIInChI=1S/C27H27N3O/c1-19-4-8-21(9-5-19)25-15-27-26(23(18-31-27)17-30(3)13-12-29-2)14-24(25)22-10-6-20(16-28)7-11-22/h4-11,14-15,18,29H,12-13,17H2,1-3H3
InChIKeyNIMJPIJRCLKPFK-UHFFFAOYSA-N
XLogP5.60
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile (CID 164620421) is 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile is CNCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12.
What is the InChIKey of 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
The InChIKey is NIMJPIJRCLKPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-19-4-8-21(9-5-19)25-15-27-26(23(18-31-27)17-30(3)13-12-29-2)14-24(25)22-10-6-20(16-28)7-11-22/h4-11,14-15,18,29H,12-13,17H2,1-3H3.
What are the key properties of 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile?
4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile has a molecular weight of 409.53 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164620421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).