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

C19H32N4O3 — CID 74766705

IUPAC3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
SMILESCCCCCCCCOc1ccc(N2CCN(CCC(=O)O)CC2)nn1
InChIInChI=1S/C19H32N4O3/c1-2-3-4-5-6-7-16-26-18-9-8-17(20-21-18)23-14-12-22(13-15-23)11-10-19(24)25/h8-9H,2-7,10-16H2,1H3,(H,24,25)
InChIKeyFHBBXFLUUWOBDU-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.81
Rot. Bonds12

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

3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid (PubChem CID 74766705) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
PubChem CID74766705
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid
SMILESCCCCCCCCOc1ccc(N2CCN(CCC(=O)O)CC2)nn1
InChIInChI=1S/C19H32N4O3/c1-2-3-4-5-6-7-16-26-18-9-8-17(20-21-18)23-14-12-22(13-15-23)11-10-19(24)25/h8-9H,2-7,10-16H2,1H3,(H,24,25)
InChIKeyFHBBXFLUUWOBDU-UHFFFAOYSA-N
XLogP2.81
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid (CID 74766705) is 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid is CCCCCCCCOc1ccc(N2CCN(CCC(=O)O)CC2)nn1.
What is the InChIKey of 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
The InChIKey is FHBBXFLUUWOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-2-3-4-5-6-7-16-26-18-9-8-17(20-21-18)23-14-12-22(13-15-23)11-10-19(24)25/h8-9H,2-7,10-16H2,1H3,(H,24,25).
What are the key properties of 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid?
3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid has a molecular weight of 364.49 g/mol, XLogP of 2.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-octoxypyridazin-3-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 74766705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).