1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine

C19H26N6O3 — CID 12849119

IUPAC1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCN1N=C(c2ccc(OC)c(OC)c2)CCC1=O
InChIInChI=1S/C19H26N6O3/c1-21-19(23-13-20)22-10-4-5-11-25-18(26)9-7-15(24-25)14-6-8-16(27-2)17(12-14)28-3/h6,8,12H,4-5,7,9-11H2,1-3H3,(H2,21,22,23)
InChIKeyFJNJLBSWZKBRFH-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.46
Rot. Bonds8

About 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine

1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine (PubChem CID 12849119) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine
PubChem CID12849119
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCN1N=C(c2ccc(OC)c(OC)c2)CCC1=O
InChIInChI=1S/C19H26N6O3/c1-21-19(23-13-20)22-10-4-5-11-25-18(26)9-7-15(24-25)14-6-8-16(27-2)17(12-14)28-3/h6,8,12H,4-5,7,9-11H2,1-3H3,(H2,21,22,23)
InChIKeyFJNJLBSWZKBRFH-UHFFFAOYSA-N
XLogP1.46
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine (CID 12849119) is 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine is C/N=C(\NC#N)NCCCCN1N=C(c2ccc(OC)c(OC)c2)CCC1=O.
What is the InChIKey of 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine?
The InChIKey is FJNJLBSWZKBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-21-19(23-13-20)22-10-4-5-11-25-18(26)9-7-15(24-25)14-6-8-16(27-2)17(12-14)28-3/h6,8,12H,4-5,7,9-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine?
1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine has a molecular weight of 386.46 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-2-methylguanidine is sourced from PubChem (CID 12849119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).