4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid

C17H28N4O3 — CID 118389806

IUPAC4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid
SMILESCCCCCCCCOc1ccc(N2CCN(C(=O)O)CC2)nn1
InChIInChI=1S/C17H28N4O3/c1-2-3-4-5-6-7-14-24-16-9-8-15(18-19-16)20-10-12-21(13-11-20)17(22)23/h8-9H,2-7,10-14H2,1H3,(H,22,23)
InChIKeyPQCCLRRWSDXWQO-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.02
Rot. Bonds9

About 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid

4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid (PubChem CID 118389806) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid
PubChem CID118389806
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid
SMILESCCCCCCCCOc1ccc(N2CCN(C(=O)O)CC2)nn1
InChIInChI=1S/C17H28N4O3/c1-2-3-4-5-6-7-14-24-16-9-8-15(18-19-16)20-10-12-21(13-11-20)17(22)23/h8-9H,2-7,10-14H2,1H3,(H,22,23)
InChIKeyPQCCLRRWSDXWQO-UHFFFAOYSA-N
XLogP3.02
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid (CID 118389806) is 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid is CCCCCCCCOc1ccc(N2CCN(C(=O)O)CC2)nn1.
What is the InChIKey of 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid?
The InChIKey is PQCCLRRWSDXWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-2-3-4-5-6-7-14-24-16-9-8-15(18-19-16)20-10-12-21(13-11-20)17(22)23/h8-9H,2-7,10-14H2,1H3,(H,22,23).
What are the key properties of 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid?
4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 118389806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).