1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine

C17H22N6O — CID 12849094

IUPAC1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCN1N=C(c2ccccc2)CCC1=O
InChIInChI=1S/C17H22N6O/c1-19-17(21-13-18)20-11-5-6-12-23-16(24)10-9-15(22-23)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H2,19,20,21)
InChIKeyZRQJSJPPGSRGOI-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.44
Rot. Bonds6

About 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine

1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine (PubChem CID 12849094) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine
PubChem CID12849094
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCN1N=C(c2ccccc2)CCC1=O
InChIInChI=1S/C17H22N6O/c1-19-17(21-13-18)20-11-5-6-12-23-16(24)10-9-15(22-23)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H2,19,20,21)
InChIKeyZRQJSJPPGSRGOI-UHFFFAOYSA-N
XLogP1.44
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine (CID 12849094) is 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine is C/N=C(\NC#N)NCCCCN1N=C(c2ccccc2)CCC1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine?
The InChIKey is ZRQJSJPPGSRGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-19-17(21-13-18)20-11-5-6-12-23-16(24)10-9-15(22-23)14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine?
1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine has a molecular weight of 326.40 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine is sourced from PubChem (CID 12849094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).