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

IUPAC2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
SMILESCC(C)(C)OCC#Cc1ccc(C#N)c(N2CCC(OC3CC(OC(C)(C)C)C3)CC2)c1
InChIInChI=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
InChIKeyZMZBHFJVGZJYRY-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.06
Rot. Bonds5

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 Name2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
PubChem CID134492555
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name2-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-4-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]benzonitrile
SMILESCC(C)(C)OCC#Cc1ccc(C#N)c(N2CCC(OC3CC(OC(C)(C)C)C3)CC2)c1
InChIInChI=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
InChIKeyZMZBHFJVGZJYRY-UHFFFAOYSA-N
XLogP5.06
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).