1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine

C11H18N6 — CID 12769844

IUPAC1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCc1nc[nH]c1C
InChIInChI=1S/C11H18N6/c1-9-10(17-8-16-9)5-3-4-6-14-11(13-2)15-7-12/h8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyKJWJXDFLNPYZBC-UHFFFAOYSA-N
MW234.31 g/mol
LogP0.69
Rot. Bonds5

About 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine

1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine (PubChem CID 12769844) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine
PubChem CID12769844
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Name1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCc1nc[nH]c1C
InChIInChI=1S/C11H18N6/c1-9-10(17-8-16-9)5-3-4-6-14-11(13-2)15-7-12/h8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15)
InChIKeyKJWJXDFLNPYZBC-UHFFFAOYSA-N
XLogP0.69
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.69
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'}

Analyze 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine (CID 12769844) is 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine is C/N=C(\NC#N)NCCCCc1nc[nH]c1C.
What is the InChIKey of 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine?
The InChIKey is KJWJXDFLNPYZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-9-10(17-8-16-9)5-3-4-6-14-11(13-2)15-7-12/h8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15).
What are the key properties of 1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine?
1-cyano-2-methyl-3-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine has a molecular weight of 234.31 g/mol, XLogP of 0.69, 5 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-[4-(5-methyl-1H-imidazol-4-yl)butyl]guanidine is sourced from PubChem (CID 12769844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).