ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate

C21H36N4O3 — CID 118389810

IUPACethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate
SMILESCCCCCCCCOc1ccc(N2CCN(CCC(=O)OCC)CC2)nn1
InChIInChI=1S/C21H36N4O3/c1-3-5-6-7-8-9-18-28-20-11-10-19(22-23-20)25-16-14-24(15-17-25)13-12-21(26)27-4-2/h10-11H,3-9,12-18H2,1-2H3
InChIKeyHQVCYEMSPASRFY-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.29
Rot. Bonds13

About ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate

ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate (PubChem CID 118389810) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate
PubChem CID118389810
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nameethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate
SMILESCCCCCCCCOc1ccc(N2CCN(CCC(=O)OCC)CC2)nn1
InChIInChI=1S/C21H36N4O3/c1-3-5-6-7-8-9-18-28-20-11-10-19(22-23-20)25-16-14-24(15-17-25)13-12-21(26)27-4-2/h10-11H,3-9,12-18H2,1-2H3
InChIKeyHQVCYEMSPASRFY-UHFFFAOYSA-N
XLogP3.29
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate (CID 118389810) is ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate is CCCCCCCCOc1ccc(N2CCN(CCC(=O)OCC)CC2)nn1.
What is the InChIKey of ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate?
The InChIKey is HQVCYEMSPASRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-3-5-6-7-8-9-18-28-20-11-10-19(22-23-20)25-16-14-24(15-17-25)13-12-21(26)27-4-2/h10-11H,3-9,12-18H2,1-2H3.
What are the key properties of ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate?
ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate has a molecular weight of 392.54 g/mol, XLogP of 3.29, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 118389810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).