1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine

C10H16N6 — CID 90667238

IUPAC1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine
SMILESC/N=C(\NC#N)NCCCc1cnc(C)[nH]1
InChIInChI=1S/C10H16N6/c1-8-14-6-9(16-8)4-3-5-13-10(12-2)15-7-11/h6H,3-5H2,1-2H3,(H,14,16)(H2,12,13,15)
InChIKeyXFKVGPGQUBQBGA-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.30
Rot. Bonds4

About 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine

1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine (PubChem CID 90667238) has the molecular formula C10H16N6 and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine
PubChem CID90667238
Molecular FormulaC10H16N6
Molecular Weight220.28 g/mol
Exact Mass220.14
IUPAC Name1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine
SMILESC/N=C(\NC#N)NCCCc1cnc(C)[nH]1
InChIInChI=1S/C10H16N6/c1-8-14-6-9(16-8)4-3-5-13-10(12-2)15-7-11/h6H,3-5H2,1-2H3,(H,14,16)(H2,12,13,15)
InChIKeyXFKVGPGQUBQBGA-UHFFFAOYSA-N
XLogP0.30
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine (CID 90667238) is 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine is C/N=C(\NC#N)NCCCc1cnc(C)[nH]1.
What is the InChIKey of 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is XFKVGPGQUBQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6/c1-8-14-6-9(16-8)4-3-5-13-10(12-2)15-7-11/h6H,3-5H2,1-2H3,(H,14,16)(H2,12,13,15).
What are the key properties of 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine?
1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 220.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[3-(2-methyl-1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 90667238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).