1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C18H26FIN4O2 — CID 109428602

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C18H25FN4O2.HI/c1-5-20-18(22-11-17-23-12(3)13(4)25-17)21-10-14-7-8-16(24-6-2)15(19)9-14;/h7-9H,5-6,10-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyVPJQQIZFPRUJGH-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.70
Rot. Bonds7

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109428602) has the molecular formula C18H26FIN4O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID109428602
Molecular FormulaC18H26FIN4O2
Molecular Weight476.33 g/mol
Exact Mass476.11
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C18H25FN4O2.HI/c1-5-20-18(22-11-17-23-12(3)13(4)25-17)21-10-14-7-8-16(24-6-2)15(19)9-14;/h7-9H,5-6,10-11H2,1-4H3,(H2,20,21,22);1H
InChIKeyVPJQQIZFPRUJGH-UHFFFAOYSA-N
XLogP3.70
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846753
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109432498
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431976
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429918
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 109429968
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109431131
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111544365
2-[(2,5-difluorophenyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111901713
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109428682
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 109428653
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 109429867

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 109428602) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(F)c1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is VPJQQIZFPRUJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2.HI/c1-5-20-18(22-11-17-23-12(3)13(4)25-17)21-10-14-7-8-16(24-6-2)15(19)9-14;/h7-9H,5-6,10-11H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 476.33 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[(4-ethoxy-3-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109428602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).