3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile

C26H23N3O4 — CID 10388573

IUPAC3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile
SMILESCOc1ccc(N(Cc2cccnc2)c2cccc(C#N)c2)c2cc(C3(C)OCCO3)oc12
InChIInChI=1S/C26H23N3O4/c1-26(31-11-12-32-26)24-14-21-22(8-9-23(30-2)25(21)33-24)29(17-19-6-4-10-28-16-19)20-7-3-5-18(13-20)15-27/h3-10,13-14,16H,11-12,17H2,1-2H3
InChIKeyYZTWAPVIQJRGBY-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.27
Rot. Bonds6

About 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile

3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile (PubChem CID 10388573) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile
PubChem CID10388573
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile
SMILESCOc1ccc(N(Cc2cccnc2)c2cccc(C#N)c2)c2cc(C3(C)OCCO3)oc12
InChIInChI=1S/C26H23N3O4/c1-26(31-11-12-32-26)24-14-21-22(8-9-23(30-2)25(21)33-24)29(17-19-6-4-10-28-16-19)20-7-3-5-18(13-20)15-27/h3-10,13-14,16H,11-12,17H2,1-2H3
InChIKeyYZTWAPVIQJRGBY-UHFFFAOYSA-N
XLogP5.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-acetyl-7-methoxy-1-benzofuran-4-yl)-(pyridin-3-ylmethyl)amino]benzoic acid
CID 10364586
2-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 142170864
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 22747558
3-[2-ethoxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68951266
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxy-N-phenyl-N-(pyridin-3-ylmethyl)aniline
CID 10298288
3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid
CID 68879628
3-[[(3S)-3-[methyl(pyridin-3-ylmethyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487706
3-cyclopentyloxy-4-methoxy-N-(2-methylphenyl)-N-(pyridin-3-ylmethyl)aniline
CID 18453304
[3-[4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]methanol
CID 68953171
N-(3-chlorophenyl)-4-methoxy-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)aniline
CID 18453298
3-methyl-4-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzonitrile
CID 114480999

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile (CID 10388573) is 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile is COc1ccc(N(Cc2cccnc2)c2cccc(C#N)c2)c2cc(C3(C)OCCO3)oc12.
What is the InChIKey of 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile?
The InChIKey is YZTWAPVIQJRGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-26(31-11-12-32-26)24-14-21-22(8-9-23(30-2)25(21)33-24)29(17-19-6-4-10-28-16-19)20-7-3-5-18(13-20)15-27/h3-10,13-14,16H,11-12,17H2,1-2H3.
What are the key properties of 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile?
3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile has a molecular weight of 441.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]-(pyridin-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 10388573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).