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

C21H36N4O3 — CID 90177845

IUPAC3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
SMILESCCCCCCCCOc1ccc(N2CCN(CCC(=O)O)CC2CC)nn1
InChIInChI=1S/C21H36N4O3/c1-3-5-6-7-8-9-16-28-20-11-10-19(22-23-20)25-15-14-24(13-12-21(26)27)17-18(25)4-2/h10-11,18H,3-9,12-17H2,1-2H3,(H,26,27)
InChIKeyPMIFTFPQYCTDDX-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.59
Rot. Bonds13

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

3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid (PubChem CID 90177845) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
PubChem CID90177845
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
SMILESCCCCCCCCOc1ccc(N2CCN(CCC(=O)O)CC2CC)nn1
InChIInChI=1S/C21H36N4O3/c1-3-5-6-7-8-9-16-28-20-11-10-19(22-23-20)25-15-14-24(13-12-21(26)27)17-18(25)4-2/h10-11,18H,3-9,12-17H2,1-2H3,(H,26,27)
InChIKeyPMIFTFPQYCTDDX-UHFFFAOYSA-N
XLogP3.59
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-Ethoxypyridazin-3-yl)piperazin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 132369763
3-[4-(6-Octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
CID 74766705
3-Octoxy-6-piperazin-1-ylpyridazine
CID 90177644
Tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate
CID 90183961
6-(3-(Hydroxymethyl)piperidin-1-yl)pyridazin-3-yl acetate
CID 90332739
4-(6-Octoxypyridazin-3-yl)piperazine-1-carboxylic acid
CID 118389806
Ethyl 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoate
CID 118389810
Tert-butyl 4-(6-decan-2-yloxypyridazin-3-yl)piperazine-1-carboxylate
CID 123161822
3-[4-(6-Methoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
CID 123724605
Ethyl prop-2-enoate;3-octoxy-6-piperazin-1-ylpyridazine;3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
CID 160256827
[6-(4-Methylpiperazin-1-yl)pyridazin-3-yl] acetate
CID 174584342
1-[4-(6-Cyclohexyloxypyridazin-3-yl)piperazin-1-yl]ethanone
CID 30773653

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid (CID 90177845) is 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid is CCCCCCCCOc1ccc(N2CCN(CCC(=O)O)CC2CC)nn1.
What is the InChIKey of 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The InChIKey is PMIFTFPQYCTDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-3-5-6-7-8-9-16-28-20-11-10-19(22-23-20)25-15-14-24(13-12-21(26)27)17-18(25)4-2/h10-11,18H,3-9,12-17H2,1-2H3,(H,26,27).
What are the key properties of 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid has a molecular weight of 392.54 g/mol, XLogP of 3.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 90177845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).