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

C20H28N6O — CID 12849112

IUPAC1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine
SMILESCCN/C(=N/CCCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N
InChIInChI=1S/C20H28N6O/c1-3-22-20(24-15-21)23-13-5-4-6-14-26-19(27)12-11-18(25-26)17-9-7-16(2)8-10-17/h7-10H,3-6,11-14H2,1-2H3,(H2,22,23,24)
InChIKeyYVRHWWGZPKMKPF-UHFFFAOYSA-N
MW368.49 g/mol
LogP2.53
Rot. Bonds8

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

1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine (PubChem CID 12849112) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine
PubChem CID12849112
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine
SMILESCCN/C(=N/CCCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N
InChIInChI=1S/C20H28N6O/c1-3-22-20(24-15-21)23-13-5-4-6-14-26-19(27)12-11-18(25-26)17-9-7-16(2)8-10-17/h7-10H,3-6,11-14H2,1-2H3,(H2,22,23,24)
InChIKeyYVRHWWGZPKMKPF-UHFFFAOYSA-N
XLogP2.53
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.53
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'}

Analyze 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine?
The IUPAC name of 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine (CID 12849112) is 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine.
What is the SMILES notation for 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine?
The canonical SMILES for 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine is CCN/C(=N/CCCCCN1N=C(c2ccc(C)cc2)CCC1=O)NC#N.
What is the InChIKey of 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine?
The InChIKey is YVRHWWGZPKMKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-3-22-20(24-15-21)23-13-5-4-6-14-26-19(27)12-11-18(25-26)17-9-7-16(2)8-10-17/h7-10H,3-6,11-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine?
1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine has a molecular weight of 368.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-ethyl-2-[5-[3-(4-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]pentyl]guanidine is sourced from PubChem (CID 12849112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).