1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine

C15H21N5O — CID 13217345

IUPAC1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(C2=NNC(=O)CC2C)cc1
InChIInChI=1S/C15H21N5O/c1-10-8-13(21)19-20-14(10)12-6-4-11(5-7-12)9-18-15(16-2)17-3/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H2,16,17,18)
InChIKeyCWONTXYTWQQTAA-UHFFFAOYSA-N
MW287.37 g/mol
LogP0.84
Rot. Bonds3

About 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine

1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine (PubChem CID 13217345) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine
PubChem CID13217345
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(C2=NNC(=O)CC2C)cc1
InChIInChI=1S/C15H21N5O/c1-10-8-13(21)19-20-14(10)12-6-4-11(5-7-12)9-18-15(16-2)17-3/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H2,16,17,18)
InChIKeyCWONTXYTWQQTAA-UHFFFAOYSA-N
XLogP0.84
TPSA77.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine (CID 13217345) is 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine is C/N=C(\NC)NCc1ccc(C2=NNC(=O)CC2C)cc1.
What is the InChIKey of 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine?
The InChIKey is CWONTXYTWQQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-10-8-13(21)19-20-14(10)12-6-4-11(5-7-12)9-18-15(16-2)17-3/h4-7,10H,8-9H2,1-3H3,(H,19,21)(H2,16,17,18).
What are the key properties of 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine?
1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine has a molecular weight of 287.37 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 13217345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).