3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile

C41H49N3O6 — CID 155375103

About 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile (PubChem CID 155375103) has the molecular formula C41H49N3O6 and a molecular weight of 679.86 g/mol. Its IUPAC name is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile
• PubChem CID: 155375103
• Molecular Formula: C41H49N3O6
• Molecular Weight: 679.86 g/mol
• Exact Mass: 679.36
• IUPAC Name: 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile
• SMILES: Cc1cc(CN(C)CCNCCCCC(O)CO)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C41H49N3O6/c1-29-20-35(25-44(3)17-16-43-15-5-4-11-36(46)26-45)40(49-27-32-9-6-8-31(21-32)24-42)23-39(29)50-28-34-10-7-12-37(30(34)2)33-13-14-38-41(22-33)48-19-18-47-38/h6-10,12-14,20-23,36,43,45-46H,4-5,11,15-19,25-28H2,1-3H3
• InChIKey: KYBIOORUCRZTHF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 116.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile?

The IUPAC name of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile (CID 155375103) is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile?

The canonical SMILES for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile is Cc1cc(CN(C)CCNCCCCC(O)CO)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.

What is the InChIKey of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile?

The InChIKey is KYBIOORUCRZTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O6/c1-29-20-35(25-44(3)17-16-43-15-5-4-11-36(46)26-45)40(49-27-32-9-6-8-31(21-32)24-42)23-39(29)50-28-34-10-7-12-37(30(34)2)33-13-14-38-41(22-33)48-19-18-47-38/h6-10,12-14,20-23,36,43,45-46H,4-5,11,15-19,25-28H2,1-3H3.

What are the key properties of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile?

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile has a molecular weight of 679.86 g/mol, XLogP of 6.32, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 155375103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).