1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine

C17H21N7O — CID 12850810

IUPAC1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(Nc2ccccc2)ccc1=O
InChIInChI=1S/C17H21N7O/c1-19-17(21-13-18)20-11-5-6-12-24-16(25)10-9-15(23-24)22-14-7-3-2-4-8-14/h2-4,7-10H,5-6,11-12H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeySWTLAFJDXXBKIY-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.41
Rot. Bonds7

About 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine

1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine (PubChem CID 12850810) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine
PubChem CID12850810
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(Nc2ccccc2)ccc1=O
InChIInChI=1S/C17H21N7O/c1-19-17(21-13-18)20-11-5-6-12-24-16(25)10-9-15(23-24)22-14-7-3-2-4-8-14/h2-4,7-10H,5-6,11-12H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeySWTLAFJDXXBKIY-UHFFFAOYSA-N
XLogP1.41
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
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-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine (CID 12850810) is 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCCCCn1nc(Nc2ccccc2)ccc1=O.
What is the InChIKey of 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine?
The InChIKey is SWTLAFJDXXBKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-19-17(21-13-18)20-11-5-6-12-24-16(25)10-9-15(23-24)22-14-7-3-2-4-8-14/h2-4,7-10H,5-6,11-12H2,1H3,(H,22,23)(H2,19,20,21).
What are the key properties of 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine?
1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine has a molecular weight of 339.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-anilino-6-oxopyridazin-1-yl)butyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 12850810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).