1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine

C24H26N6O — CID 13103591

IUPAC1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
SMILESN#CN/C(=N\CCCCn1nc(-c2ccccc2)ccc1=O)NCCc1ccccc1
InChIInChI=1S/C24H26N6O/c25-19-28-24(27-17-15-20-9-3-1-4-10-20)26-16-7-8-18-30-23(31)14-13-22(29-30)21-11-5-2-6-12-21/h1-6,9-14H,7-8,15-18H2,(H2,26,27,28)
InChIKeyJMXIHQGDHDUOJD-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.95
Rot. Bonds9

About 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine

1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine (PubChem CID 13103591) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
PubChem CID13103591
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
SMILESN#CN/C(=N\CCCCn1nc(-c2ccccc2)ccc1=O)NCCc1ccccc1
InChIInChI=1S/C24H26N6O/c25-19-28-24(27-17-15-20-9-3-1-4-10-20)26-16-7-8-18-30-23(31)14-13-22(29-30)21-11-5-2-6-12-21/h1-6,9-14H,7-8,15-18H2,(H2,26,27,28)
InChIKeyJMXIHQGDHDUOJD-UHFFFAOYSA-N
XLogP2.95
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine (CID 13103591) is 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine is N#CN/C(=N\CCCCn1nc(-c2ccccc2)ccc1=O)NCCc1ccccc1.
What is the InChIKey of 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine?
The InChIKey is JMXIHQGDHDUOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c25-19-28-24(27-17-15-20-9-3-1-4-10-20)26-16-7-8-18-30-23(31)14-13-22(29-30)21-11-5-2-6-12-21/h1-6,9-14H,7-8,15-18H2,(H2,26,27,28).
What are the key properties of 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine?
1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine has a molecular weight of 414.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 13103591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).