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

C18H24N6O — CID 12849096

IUPAC1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine
SMILESC/N=C(\NC#N)NCCCCCN1N=C(c2ccccc2)CCC1=O
InChIInChI=1S/C18H24N6O/c1-20-18(22-14-19)21-12-6-3-7-13-24-17(25)11-10-16(23-24)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H2,20,21,22)
InChIKeyRDEFWALOTLWXRH-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.83
Rot. Bonds7

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

1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine (PubChem CID 12849096) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine
PubChem CID12849096
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine
SMILESC/N=C(\NC#N)NCCCCCN1N=C(c2ccccc2)CCC1=O
InChIInChI=1S/C18H24N6O/c1-20-18(22-14-19)21-12-6-3-7-13-24-17(25)11-10-16(23-24)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H2,20,21,22)
InChIKeyRDEFWALOTLWXRH-UHFFFAOYSA-N
XLogP1.83
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.83
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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Related Compounds

N-butyl-3-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)propanamide
CID 15992445
6-benzyl-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135510453
N-[2-(dimethylamino)ethyl]-2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)acetamide
CID 15994478
N-{2-[Bis(2-methylpropyl)amino]ethyl}-3-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)propanamide
CID 16034339
N-[2-(diethylamino)ethyl]-3-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)propanamide
CID 24762061
1-Cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine
CID 12849866
1-Cyano-2-methyl-3-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine
CID 12849868
1-Cyano-3-ethyl-2-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]guanidine
CID 12849869
1-Cyano-2-methyl-3-[4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butyl]guanidine
CID 12849876
1-Cyano-2-methyl-3-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine
CID 12849890
1-Cyano-3-ethyl-2-[3-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)propyl]guanidine
CID 12849891
1-Cyano-2-methyl-3-[4-(5-methyl-6-oxo-3-phenylpyridazin-1-yl)butyl]guanidine
CID 12849892

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine (CID 12849096) is 1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine is C/N=C(\NC#N)NCCCCCN1N=C(c2ccccc2)CCC1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine?
The InChIKey is RDEFWALOTLWXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-20-18(22-14-19)21-12-6-3-7-13-24-17(25)11-10-16(23-24)15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine?
1-cyano-2-methyl-3-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine has a molecular weight of 340.43 g/mol, XLogP of 1.83, 7 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-[5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)pentyl]guanidine is sourced from PubChem (CID 12849096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).