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

C19H26N6O — CID 12849127

IUPAC1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine
SMILESCCN/C(=N/CCCCN1N=C(c2ccccc2)C(C)CC1=O)NC#N
InChIInChI=1S/C19H26N6O/c1-3-21-19(23-14-20)22-11-7-8-12-25-17(26)13-15(2)18(24-25)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyPQGHPNHEXFVEPK-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.08
Rot. Bonds7

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

1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine (PubChem CID 12849127) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine
PubChem CID12849127
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine
SMILESCCN/C(=N/CCCCN1N=C(c2ccccc2)C(C)CC1=O)NC#N
InChIInChI=1S/C19H26N6O/c1-3-21-19(23-14-20)22-11-7-8-12-25-17(26)13-15(2)18(24-25)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyPQGHPNHEXFVEPK-UHFFFAOYSA-N
XLogP2.08
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.08
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-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine?
The IUPAC name of 1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine (CID 12849127) is 1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine is CCN/C(=N/CCCCN1N=C(c2ccccc2)C(C)CC1=O)NC#N.
What is the InChIKey of 1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine?
The InChIKey is PQGHPNHEXFVEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-3-21-19(23-14-20)22-11-7-8-12-25-17(26)13-15(2)18(24-25)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine?
1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine has a molecular weight of 354.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-ethyl-2-[4-(4-methyl-6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)butyl]guanidine is sourced from PubChem (CID 12849127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).