1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol

C22H36N2O4 — CID 71401566

IUPAC1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol
SMILESCCOCCN1CCC(O)(C#CC#CC2(O)CCN(CCOCC)CC2)CC1
InChIInChI=1S/C22H36N2O4/c1-3-27-19-17-23-13-9-21(25,10-14-23)7-5-6-8-22(26)11-15-24(16-12-22)18-20-28-4-2/h25-26H,3-4,9-20H2,1-2H3
InChIKeyBCEGMGLCAQWXLE-UHFFFAOYSA-N
MW392.54 g/mol
LogP0.72
Rot. Bonds8

About 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol

1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol (PubChem CID 71401566) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol
PubChem CID71401566
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol
SMILESCCOCCN1CCC(O)(C#CC#CC2(O)CCN(CCOCC)CC2)CC1
InChIInChI=1S/C22H36N2O4/c1-3-27-19-17-23-13-9-21(25,10-14-23)7-5-6-8-22(26)11-15-24(16-12-22)18-20-28-4-2/h25-26H,3-4,9-20H2,1-2H3
InChIKeyBCEGMGLCAQWXLE-UHFFFAOYSA-N
XLogP0.72
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol?
The IUPAC name of 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol (CID 71401566) is 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol?
The canonical SMILES for 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol is CCOCCN1CCC(O)(C#CC#CC2(O)CCN(CCOCC)CC2)CC1.
What is the InChIKey of 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol?
The InChIKey is BCEGMGLCAQWXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-3-27-19-17-23-13-9-21(25,10-14-23)7-5-6-8-22(26)11-15-24(16-12-22)18-20-28-4-2/h25-26H,3-4,9-20H2,1-2H3.
What are the key properties of 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol?
1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol has a molecular weight of 392.54 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-[4-[1-(2-ethoxyethyl)-4-hydroxypiperidin-4-yl]buta-1,3-diynyl]piperidin-4-ol is sourced from PubChem (CID 71401566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).