tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate

C21H36N4O3 — CID 90183961

IUPACtert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate
SMILESCCCCCCCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C21H36N4O3/c1-5-6-7-8-9-10-17-27-19-12-11-18(22-23-19)24-13-15-25(16-14-24)20(26)28-21(2,3)4/h11-12H,5-10,13-17H2,1-4H3
InChIKeyVQVCNFHMPGNHKH-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.27
Rot. Bonds9

About tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate

tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate (PubChem CID 90183961) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate
PubChem CID90183961
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate
SMILESCCCCCCCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C21H36N4O3/c1-5-6-7-8-9-10-17-27-19-12-11-18(22-23-19)24-13-15-25(16-14-24)20(26)28-21(2,3)4/h11-12H,5-10,13-17H2,1-4H3
InChIKeyVQVCNFHMPGNHKH-UHFFFAOYSA-N
XLogP4.27
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
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 tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate (CID 90183961) is tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate is CCCCCCCCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate?
The InChIKey is VQVCNFHMPGNHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-5-6-7-8-9-10-17-27-19-12-11-18(22-23-19)24-13-15-25(16-14-24)20(26)28-21(2,3)4/h11-12H,5-10,13-17H2,1-4H3.
What are the key properties of tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-octoxypyridazin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 90183961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).