3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol

C27H42N2O3 — CID 139475582

IUPAC3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol
SMILESCC(C)(C)COC1CC(O)(CN2CCN(c3cccc(C#CCOC(C)(C)C)c3)CC2)C1
InChIInChI=1S/C27H42N2O3/c1-25(2,3)21-31-24-18-27(30,19-24)20-28-12-14-29(15-13-28)23-11-7-9-22(17-23)10-8-16-32-26(4,5)6/h7,9,11,17,24,30H,12-16,18-21H2,1-6H3
InChIKeyCREQPQZXDHDWRC-UHFFFAOYSA-N
MW442.64 g/mol
LogP3.93
Rot. Bonds6

About 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol

3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol (PubChem CID 139475582) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol
PubChem CID139475582
Molecular FormulaC27H42N2O3
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol
SMILESCC(C)(C)COC1CC(O)(CN2CCN(c3cccc(C#CCOC(C)(C)C)c3)CC2)C1
InChIInChI=1S/C27H42N2O3/c1-25(2,3)21-31-24-18-27(30,19-24)20-28-12-14-29(15-13-28)23-11-7-9-22(17-23)10-8-16-32-26(4,5)6/h7,9,11,17,24,30H,12-16,18-21H2,1-6H3
InChIKeyCREQPQZXDHDWRC-UHFFFAOYSA-N
XLogP3.93
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol 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 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol?
The IUPAC name of 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol (CID 139475582) is 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol is CC(C)(C)COC1CC(O)(CN2CCN(c3cccc(C#CCOC(C)(C)C)c3)CC2)C1.
What is the InChIKey of 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol?
The InChIKey is CREQPQZXDHDWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O3/c1-25(2,3)21-31-24-18-27(30,19-24)20-28-12-14-29(15-13-28)23-11-7-9-22(17-23)10-8-16-32-26(4,5)6/h7,9,11,17,24,30H,12-16,18-21H2,1-6H3.
What are the key properties of 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol?
3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol has a molecular weight of 442.64 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxy)-1-[[4-[3-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]phenyl]piperazin-1-yl]methyl]cyclobutan-1-ol is sourced from PubChem (CID 139475582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).