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

C20H28N6O3 — CID 12849120

IUPAC1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine
SMILESCCN/C(=N/CCCCN1N=C(c2ccc(OC)c(OC)c2)CCC1=O)NC#N
InChIInChI=1S/C20H28N6O3/c1-4-22-20(24-14-21)23-11-5-6-12-26-19(27)10-8-16(25-26)15-7-9-17(28-2)18(13-15)29-3/h7,9,13H,4-6,8,10-12H2,1-3H3,(H2,22,23,24)
InChIKeyAEOIIQWDYXFIPG-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.85
Rot. Bonds9

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

1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine (PubChem CID 12849120) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine
PubChem CID12849120
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine
SMILESCCN/C(=N/CCCCN1N=C(c2ccc(OC)c(OC)c2)CCC1=O)NC#N
InChIInChI=1S/C20H28N6O3/c1-4-22-20(24-14-21)23-11-5-6-12-26-19(27)10-8-16(25-26)15-7-9-17(28-2)18(13-15)29-3/h7,9,13H,4-6,8,10-12H2,1-3H3,(H2,22,23,24)
InChIKeyAEOIIQWDYXFIPG-UHFFFAOYSA-N
XLogP1.85
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.85
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-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine?
The IUPAC name of 1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine (CID 12849120) is 1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine.
What is the SMILES notation for 1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine?
The canonical SMILES for 1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine is CCN/C(=N/CCCCN1N=C(c2ccc(OC)c(OC)c2)CCC1=O)NC#N.
What is the InChIKey of 1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine?
The InChIKey is AEOIIQWDYXFIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-4-22-20(24-14-21)23-11-5-6-12-26-19(27)10-8-16(25-26)15-7-9-17(28-2)18(13-15)29-3/h7,9,13H,4-6,8,10-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine?
1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine has a molecular weight of 400.48 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butyl]-3-ethylguanidine is sourced from PubChem (CID 12849120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).