2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol

C27H36N2O2 — CID 145269196

IUPAC2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2ccc(-c3ccc(COC4CC45CCCC5)cc3)cc2)CC1
InChIInChI=1S/C27H36N2O2/c30-18-17-28-13-15-29(16-14-28)20-22-3-7-24(8-4-22)25-9-5-23(6-10-25)21-31-26-19-27(26)11-1-2-12-27/h3-10,26,30H,1-2,11-21H2
InChIKeyLJKQQKNISNJXAH-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.31
Rot. Bonds8

About 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol (PubChem CID 145269196) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol
PubChem CID145269196
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2ccc(-c3ccc(COC4CC45CCCC5)cc3)cc2)CC1
InChIInChI=1S/C27H36N2O2/c30-18-17-28-13-15-29(16-14-28)20-22-3-7-24(8-4-22)25-9-5-23(6-10-25)21-31-26-19-27(26)11-1-2-12-27/h3-10,26,30H,1-2,11-21H2
InChIKeyLJKQQKNISNJXAH-UHFFFAOYSA-N
XLogP4.31
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol (CID 145269196) is 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2ccc(-c3ccc(COC4CC45CCCC5)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is LJKQQKNISNJXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c30-18-17-28-13-15-29(16-14-28)20-22-3-7-24(8-4-22)25-9-5-23(6-10-25)21-31-26-19-27(26)11-1-2-12-27/h3-10,26,30H,1-2,11-21H2.
What are the key properties of 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol?
2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 420.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(spiro[2.4]heptan-2-yloxymethyl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 145269196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).