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

C19H26N6O — CID 12849111

IUPAC1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine
SMILESC/N=C(\NC#N)NCCCCCN1N=C(c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C19H26N6O/c1-15-6-8-16(9-7-15)17-10-11-18(26)25(24-17)13-5-3-4-12-22-19(21-2)23-14-20/h6-9H,3-5,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyMXKIZVKAFIJKPZ-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.14
Rot. Bonds7

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

1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine (PubChem CID 12849111) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine
PubChem CID12849111
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine
SMILESC/N=C(\NC#N)NCCCCCN1N=C(c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C19H26N6O/c1-15-6-8-16(9-7-15)17-10-11-18(26)25(24-17)13-5-3-4-12-22-19(21-2)23-14-20/h6-9H,3-5,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyMXKIZVKAFIJKPZ-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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
N-(3-methylbutyl)-3-[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]propanamide
CID 12005450
N-cyclopentyl-3-[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]propanamide
CID 16001610
N-[2-(diisobutylamino)ethyl]-2-[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetamide
CID 16034265
N-allyl-2-[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetamide
CID 15995472
N-(3-methylbutyl)-2-[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetamide
CID 16003183
N-heptyl-2-[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetamide
CID 20968344
N-[2-(dimethylamino)ethyl]-2-[3-(4-methylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]acetamide
CID 20968349
3-(allylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561172
3-[3-(4-ethylphenyl)-6-oxo-5,6-dihydropyridazin-1(4H)-yl]-N-(1-methyl-3-phenylpropyl)propanamide
CID 16187867
N-Cycloheptyl-3-[3-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazin-1-YL]propanamide
CID 24789932
1-Cyano-2-methyl-3-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]guanidine
CID 12849866

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine (CID 12849111) is 1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine is C/N=C(\NC#N)NCCCCCN1N=C(c2ccc(C)cc2)CCC1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine?
The InChIKey is MXKIZVKAFIJKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-15-6-8-16(9-7-15)17-10-11-18(26)25(24-17)13-5-3-4-12-22-19(21-2)23-14-20/h6-9H,3-5,10-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine?
1-cyano-2-methyl-3-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine has a molecular weight of 354.46 g/mol, XLogP of 2.14, 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-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine is sourced from PubChem (CID 12849111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).