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

C41H49N3O6 — CID 155375159

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

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[3-(3,5-dihydroxypentylamino)propyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile (PubChem CID 155375159) 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-[[3-(3,5-dihydroxypentylamino)propyl-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-[[3-(3,5-dihydroxypentylamino)propyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile
• PubChem CID: 155375159
• 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-[[3-(3,5-dihydroxypentylamino)propyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile
• SMILES: Cc1cc(CN(C)CCCNCCC(O)CCO)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C41H49N3O6/c1-29-21-35(26-44(3)17-6-15-43-16-13-36(46)14-18-45)40(49-27-32-8-4-7-31(22-32)25-42)24-39(29)50-28-34-9-5-10-37(30(34)2)33-11-12-38-41(23-33)48-20-19-47-38/h4-5,7-12,21-24,36,43,45-46H,6,13-20,26-28H2,1-3H3
• InChIKey: UBYBTPDCRKBJPC-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-[[3-(3,5-dihydroxypentylamino)propyl-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-[[3-(3,5-dihydroxypentylamino)propyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile (CID 155375159) is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[3-(3,5-dihydroxypentylamino)propyl-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-[[3-(3,5-dihydroxypentylamino)propyl-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-[[3-(3,5-dihydroxypentylamino)propyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile is Cc1cc(CN(C)CCCNCCC(O)CCO)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-[[3-(3,5-dihydroxypentylamino)propyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile?

The InChIKey is UBYBTPDCRKBJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O6/c1-29-21-35(26-44(3)17-6-15-43-16-13-36(46)14-18-45)40(49-27-32-8-4-7-31(22-32)25-42)24-39(29)50-28-34-9-5-10-37(30(34)2)33-11-12-38-41(23-33)48-20-19-47-38/h4-5,7-12,21-24,36,43,45-46H,6,13-20,26-28H2,1-3H3.

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

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[3-(3,5-dihydroxypentylamino)propyl-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-[[3-(3,5-dihydroxypentylamino)propyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 155375159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).