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

C20H26N6O4 — CID 12849888

IUPAC1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(-c2cc(OC)c(OC)c(OC)c2)ccc1=O
InChIInChI=1S/C20H26N6O4/c1-22-20(24-13-21)23-9-5-6-10-26-18(27)8-7-15(25-26)14-11-16(28-2)19(30-4)17(12-14)29-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,22,23,24)
InChIKeyKHGPTYAOQJZWIJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.36
Rot. Bonds9

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

1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine (PubChem CID 12849888) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine
PubChem CID12849888
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(-c2cc(OC)c(OC)c(OC)c2)ccc1=O
InChIInChI=1S/C20H26N6O4/c1-22-20(24-13-21)23-9-5-6-10-26-18(27)8-7-15(25-26)14-11-16(28-2)19(30-4)17(12-14)29-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,22,23,24)
InChIKeyKHGPTYAOQJZWIJ-UHFFFAOYSA-N
XLogP1.36
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine (CID 12849888) is 1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine is C/N=C(\NC#N)NCCCCn1nc(-c2cc(OC)c(OC)c(OC)c2)ccc1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine?
The InChIKey is KHGPTYAOQJZWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-22-20(24-13-21)23-9-5-6-10-26-18(27)8-7-15(25-26)14-11-16(28-2)19(30-4)17(12-14)29-3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine?
1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine has a molecular weight of 414.47 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[4-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]butyl]guanidine is sourced from PubChem (CID 12849888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).