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

C18H22N6O — CID 12849892

IUPAC1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(-c2ccccc2)cc(C)c1=O
InChIInChI=1S/C18H22N6O/c1-14-12-16(15-8-4-3-5-9-15)23-24(17(14)25)11-7-6-10-21-18(20-2)22-13-19/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyZGDWKHPCGIDVAT-UHFFFAOYSA-N
MW338.42 g/mol
LogP1.64
Rot. Bonds6

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

1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine (PubChem CID 12849892) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine
PubChem CID12849892
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(-c2ccccc2)cc(C)c1=O
InChIInChI=1S/C18H22N6O/c1-14-12-16(15-8-4-3-5-9-15)23-24(17(14)25)11-7-6-10-21-18(20-2)22-13-19/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyZGDWKHPCGIDVAT-UHFFFAOYSA-N
XLogP1.64
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.64
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-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine (CID 12849892) is 1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine is C/N=C(\NC#N)NCCCCn1nc(-c2ccccc2)cc(C)c1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine?
The InChIKey is ZGDWKHPCGIDVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-14-12-16(15-8-4-3-5-9-15)23-24(17(14)25)11-7-6-10-21-18(20-2)22-13-19/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine?
1-cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine has a molecular weight of 338.42 g/mol, XLogP of 1.64, 6 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-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine is sourced from PubChem (CID 12849892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).