1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine

C15H23N7O2 — CID 12850798

IUPAC1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(N2CCOCC2)ccc1=O
InChIInChI=1S/C15H23N7O2/c1-17-15(19-12-16)18-6-2-3-7-22-14(23)5-4-13(20-22)21-8-10-24-11-9-21/h4-5H,2-3,6-11H2,1H3,(H2,17,18,19)
InChIKeyJCLWEKOLPGHWEC-UHFFFAOYSA-N
MW333.40 g/mol
LogP-0.49
Rot. Bonds6

About 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine

1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine (PubChem CID 12850798) has the molecular formula C15H23N7O2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine
PubChem CID12850798
Molecular FormulaC15H23N7O2
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Name1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCn1nc(N2CCOCC2)ccc1=O
InChIInChI=1S/C15H23N7O2/c1-17-15(19-12-16)18-6-2-3-7-22-14(23)5-4-13(20-22)21-8-10-24-11-9-21/h4-5H,2-3,6-11H2,1H3,(H2,17,18,19)
InChIKeyJCLWEKOLPGHWEC-UHFFFAOYSA-N
XLogP-0.49
TPSA107.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine (CID 12850798) is 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine is C/N=C(\NC#N)NCCCCn1nc(N2CCOCC2)ccc1=O.
What is the InChIKey of 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine?
The InChIKey is JCLWEKOLPGHWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O2/c1-17-15(19-12-16)18-6-2-3-7-22-14(23)5-4-13(20-22)21-8-10-24-11-9-21/h4-5H,2-3,6-11H2,1H3,(H2,17,18,19).
What are the key properties of 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine?
1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine has a molecular weight of 333.40 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[4-(3-morpholin-4-yl-6-oxopyridazin-1-yl)butyl]guanidine is sourced from PubChem (CID 12850798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).