(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine

C19H36N2O2 — CID 100683398

IUPAC(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine
SMILESCCOCCN1CCN(C[C@@H]2CCC3(CCCC3)O2)C[C@@H]1CC
InChIInChI=1S/C19H36N2O2/c1-3-17-15-20(11-12-21(17)13-14-22-4-2)16-18-7-10-19(23-18)8-5-6-9-19/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyWPMAOFVNNNTQQJ-ROUUACIJSA-N
MW324.51 g/mol
LogP2.91
Rot. Bonds7

About (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine

(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine (PubChem CID 100683398) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine.

Molecular Properties

Compound Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine
PubChem CID100683398
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine
SMILESCCOCCN1CCN(C[C@@H]2CCC3(CCCC3)O2)C[C@@H]1CC
InChIInChI=1S/C19H36N2O2/c1-3-17-15-20(11-12-21(17)13-14-22-4-2)16-18-7-10-19(23-18)8-5-6-9-19/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyWPMAOFVNNNTQQJ-ROUUACIJSA-N
XLogP2.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine?
The IUPAC name of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine (CID 100683398) is (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine.
What is the SMILES notation for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine?
The canonical SMILES for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine is CCOCCN1CCN(C[C@@H]2CCC3(CCCC3)O2)C[C@@H]1CC.
What is the InChIKey of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine?
The InChIKey is WPMAOFVNNNTQQJ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-3-17-15-20(11-12-21(17)13-14-22-4-2)16-18-7-10-19(23-18)8-5-6-9-19/h17-18H,3-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine?
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine has a molecular weight of 324.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethoxyethyl)-2-ethyl-4-[[(2S)-1-oxaspiro[4.4]nonan-2-yl]methyl]piperazine is sourced from PubChem (CID 100683398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).