2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol

C21H28N2O3 — CID 11688990

IUPAC2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C21H28N2O3/c24-14-16-25-15-13-22-9-11-23(12-10-22)18-19-5-4-8-21(17-19)26-20-6-2-1-3-7-20/h1-8,17,24H,9-16,18H2
InChIKeySHDFUNGIHDOLQM-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.61
Rot. Bonds9

About 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 11688990) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol
PubChem CID11688990
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C21H28N2O3/c24-14-16-25-15-13-22-9-11-23(12-10-22)18-19-5-4-8-21(17-19)26-20-6-2-1-3-7-20/h1-8,17,24H,9-16,18H2
InChIKeySHDFUNGIHDOLQM-UHFFFAOYSA-N
XLogP2.61
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol (CID 11688990) is 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is SHDFUNGIHDOLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-14-16-25-15-13-22-9-11-23(12-10-22)18-19-5-4-8-21(17-19)26-20-6-2-1-3-7-20/h1-8,17,24H,9-16,18H2.
What are the key properties of 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 356.47 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 11688990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).