1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine

C20H26N6O — CID 12849869

IUPAC1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine
SMILESCCN/C(=N/CCCCCCn1nc(-c2ccccc2)ccc1=O)NC#N
InChIInChI=1S/C20H26N6O/c1-2-22-20(24-16-21)23-14-8-3-4-9-15-26-19(27)13-12-18(25-26)17-10-6-5-7-11-17/h5-7,10-13H,2-4,8-9,14-15H2,1H3,(H2,22,23,24)
InChIKeyZTNJQSHDXNQJJQ-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.51
Rot. Bonds9

About 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine

1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine (PubChem CID 12849869) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine
PubChem CID12849869
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine
SMILESCCN/C(=N/CCCCCCn1nc(-c2ccccc2)ccc1=O)NC#N
InChIInChI=1S/C20H26N6O/c1-2-22-20(24-16-21)23-14-8-3-4-9-15-26-19(27)13-12-18(25-26)17-10-6-5-7-11-17/h5-7,10-13H,2-4,8-9,14-15H2,1H3,(H2,22,23,24)
InChIKeyZTNJQSHDXNQJJQ-UHFFFAOYSA-N
XLogP2.51
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine?
The IUPAC name of 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine (CID 12849869) is 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine.
What is the SMILES notation for 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine?
The canonical SMILES for 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine is CCN/C(=N/CCCCCCn1nc(-c2ccccc2)ccc1=O)NC#N.
What is the InChIKey of 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine?
The InChIKey is ZTNJQSHDXNQJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-2-22-20(24-16-21)23-14-8-3-4-9-15-26-19(27)13-12-18(25-26)17-10-6-5-7-11-17/h5-7,10-13H,2-4,8-9,14-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine?
1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine is sourced from PubChem (CID 12849869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).