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

C19H24N6O — CID 12849868

IUPAC1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine
SMILESC/N=C(\NC#N)NCCCCCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C19H24N6O/c1-21-19(23-15-20)22-13-7-2-3-8-14-25-18(26)12-11-17(24-25)16-9-5-4-6-10-16/h4-6,9-12H,2-3,7-8,13-14H2,1H3,(H2,21,22,23)
InChIKeyUYWGIJJMAQMXSJ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.12
Rot. Bonds8

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

1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine (PubChem CID 12849868) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine
PubChem CID12849868
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine
SMILESC/N=C(\NC#N)NCCCCCCn1nc(-c2ccccc2)ccc1=O
InChIInChI=1S/C19H24N6O/c1-21-19(23-15-20)22-13-7-2-3-8-14-25-18(26)12-11-17(24-25)16-9-5-4-6-10-16/h4-6,9-12H,2-3,7-8,13-14H2,1H3,(H2,21,22,23)
InChIKeyUYWGIJJMAQMXSJ-UHFFFAOYSA-N
XLogP2.12
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.12
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-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine (CID 12849868) is 1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine is C/N=C(\NC#N)NCCCCCCn1nc(-c2ccccc2)ccc1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine?
The InChIKey is UYWGIJJMAQMXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-21-19(23-15-20)22-13-7-2-3-8-14-25-18(26)12-11-17(24-25)16-9-5-4-6-10-16/h4-6,9-12H,2-3,7-8,13-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine?
1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine has a molecular weight of 352.44 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine is sourced from PubChem (CID 12849868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).