1-cyano-3-(5-hydroxypentyl)-2-methylguanidine

C8H16N4O — CID 54552768

IUPAC1-cyano-3-(5-hydroxypentyl)-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCCO
InChIInChI=1S/C8H16N4O/c1-10-8(12-7-9)11-5-3-2-4-6-13/h13H,2-6H2,1H3,(H2,10,11,12)
InChIKeyZLBQWEZICKDVTJ-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.20
Rot. Bonds5

About 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine

1-cyano-3-(5-hydroxypentyl)-2-methylguanidine (PubChem CID 54552768) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-(5-hydroxypentyl)-2-methylguanidine
PubChem CID54552768
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name1-cyano-3-(5-hydroxypentyl)-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCCO
InChIInChI=1S/C8H16N4O/c1-10-8(12-7-9)11-5-3-2-4-6-13/h13H,2-6H2,1H3,(H2,10,11,12)
InChIKeyZLBQWEZICKDVTJ-UHFFFAOYSA-N
XLogP-0.20
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.20
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-3-(5-hydroxypentyl)-2-methylguanidine 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-3-(5-hydroxypentyl)-2-methylguanidine?
The IUPAC name of 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine (CID 54552768) is 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine?
The canonical SMILES for 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine is C/N=C(\NC#N)NCCCCCO.
What is the InChIKey of 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine?
The InChIKey is ZLBQWEZICKDVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-10-8(12-7-9)11-5-3-2-4-6-13/h13H,2-6H2,1H3,(H2,10,11,12).
What are the key properties of 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine?
1-cyano-3-(5-hydroxypentyl)-2-methylguanidine has a molecular weight of 184.24 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(5-hydroxypentyl)-2-methylguanidine is sourced from PubChem (CID 54552768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).