3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile

C31H36N2O4 — CID 69385407

About 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile

3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile (PubChem CID 69385407) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile
• PubChem CID: 69385407
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile
• SMILES: CC1(C)OCc2cc([C@@H](O)CNCCc3ccc(OCCCCc4cccc(C#N)c4)cc3)ccc2O1
• InChI: InChI=1S/C31H36N2O4/c1-31(2)36-22-27-19-26(11-14-30(27)37-31)29(34)21-33-16-15-23-9-12-28(13-10-23)35-17-4-3-6-24-7-5-8-25(18-24)20-32/h5,7-14,18-19,29,33-34H,3-4,6,15-17,21-22H2,1-2H3/t29-/m0/s1
• InChIKey: PLJIKJBYIKYRJQ-LJAQVGFWSA-N
• XLogP: 5.47
• TPSA: 83.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile?

The IUPAC name of 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile (CID 69385407) is 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile?

The canonical SMILES for 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile is CC1(C)OCc2cc([C@@H](O)CNCCc3ccc(OCCCCc4cccc(C#N)c4)cc3)ccc2O1.

What is the InChIKey of 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile?

The InChIKey is PLJIKJBYIKYRJQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-31(2)36-22-27-19-26(11-14-30(27)37-31)29(34)21-33-16-15-23-9-12-28(13-10-23)35-17-4-3-6-24-7-5-8-25(18-24)20-32/h5,7-14,18-19,29,33-34H,3-4,6,15-17,21-22H2,1-2H3/t29-/m0/s1.

What are the key properties of 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile?

3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile has a molecular weight of 500.64 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile is sourced from PubChem (CID 69385407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).