2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile

C27H38N2O3 — CID 134492555

About 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile

2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile (PubChem CID 134492555) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
• PubChem CID: 134492555
• Molecular Formula: C27H38N2O3
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.29
• IUPAC Name: 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
• SMILES: CC(C)(C)OCC#Cc1ccc(C#N)c(N2CCC(OC3CC(OC(C)(C)C)C3)CC2)c1
• InChI: InChI=1S/C27H38N2O3/c1-26(2,3)30-15-7-8-20-9-10-21(19-28)25(16-20)29-13-11-22(12-14-29)31-23-17-24(18-23)32-27(4,5)6/h9-10,16,22-24H,11-15,17-18H2,1-6H3
• InChIKey: ZMZBHFJVGZJYRY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 54.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile?

The IUPAC name of 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile (CID 134492555) is 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile.

What is the SMILES notation for 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile?

The canonical SMILES for 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile is CC(C)(C)OCC#Cc1ccc(C#N)c(N2CCC(OC3CC(OC(C)(C)C)C3)CC2)c1.

What is the InChIKey of 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile?

The InChIKey is ZMZBHFJVGZJYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-26(2,3)30-15-7-8-20-9-10-21(19-28)25(16-20)29-13-11-22(12-14-29)31-23-17-24(18-23)32-27(4,5)6/h9-10,16,22-24H,11-15,17-18H2,1-6H3.

What are the key properties of 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile?

2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile has a molecular weight of 438.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile is sourced from PubChem (CID 134492555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).