1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

C13H17IN4O — CID 111963898

IUPAC1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1)NCc1ccon1.I
InChIInChI=1S/C13H16N4O.HI/c1-14-13(16-10-12-7-8-18-17-12)15-9-11-5-3-2-4-6-11;/h2-8H,9-10H2,1H3,(H2,14,15,16);1H
InChIKeyWWIGJPZXLZLMJF-UHFFFAOYSA-N
MW372.21 g/mol
LogP2.16
Rot. Bonds4

About 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111963898) has the molecular formula C13H17IN4O and a molecular weight of 372.21 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID111963898
Molecular FormulaC13H17IN4O
Molecular Weight372.21 g/mol
Exact Mass372.04
IUPAC Name1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1)NCc1ccon1.I
InChIInChI=1S/C13H16N4O.HI/c1-14-13(16-10-12-7-8-18-17-12)15-9-11-5-3-2-4-6-11;/h2-8H,9-10H2,1H3,(H2,14,15,16);1H
InChIKeyWWIGJPZXLZLMJF-UHFFFAOYSA-N
XLogP2.16
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964580
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964344
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965358
2-methyl-1-[(2-methylphenyl)methyl]-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965024
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 75425227
1-amino-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 116510992
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965306
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964524
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965217
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111965268
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111965280
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (CID 111963898) is 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1)NCc1ccon1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is WWIGJPZXLZLMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O.HI/c1-14-13(16-10-12-7-8-18-17-12)15-9-11-5-3-2-4-6-11;/h2-8H,9-10H2,1H3,(H2,14,15,16);1H.
What are the key properties of 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 372.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111963898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).