1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine

C11H16N6 — CID 54080496

IUPAC1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine
SMILESC/N=C(\NC#N)NCCCCc1cnccn1
InChIInChI=1S/C11H16N6/c1-13-11(17-9-12)16-5-3-2-4-10-8-14-6-7-15-10/h6-8H,2-5H2,1H3,(H2,13,16,17)
InChIKeyMMTIFHKNTKSDPH-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.45
Rot. Bonds5

About 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine

1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine (PubChem CID 54080496) has the molecular formula C11H16N6 and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine
PubChem CID54080496
Molecular FormulaC11H16N6
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine
SMILESC/N=C(\NC#N)NCCCCc1cnccn1
InChIInChI=1S/C11H16N6/c1-13-11(17-9-12)16-5-3-2-4-10-8-14-6-7-15-10/h6-8H,2-5H2,1H3,(H2,13,16,17)
InChIKeyMMTIFHKNTKSDPH-UHFFFAOYSA-N
XLogP0.45
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine?
The IUPAC name of 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine (CID 54080496) is 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine is C/N=C(\NC#N)NCCCCc1cnccn1.
What is the InChIKey of 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine?
The InChIKey is MMTIFHKNTKSDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6/c1-13-11(17-9-12)16-5-3-2-4-10-8-14-6-7-15-10/h6-8H,2-5H2,1H3,(H2,13,16,17).
What are the key properties of 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine?
1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine has a molecular weight of 232.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-(4-pyrazin-2-ylbutyl)guanidine is sourced from PubChem (CID 54080496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).