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

C16H22FIN4O — CID 111763696

IUPAC1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)NCc1ccc(F)cc1.I
InChIInChI=1S/C16H21FN4O.HI/c1-11-15(12(2)22-21-11)8-9-19-16(18-3)20-10-13-4-6-14(17)7-5-13;/h4-7H,8-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyFJYWKMZAMBWEHW-UHFFFAOYSA-N
MW432.28 g/mol
LogP2.96
Rot. Bonds5

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

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111763696) has the molecular formula C16H22FIN4O and a molecular weight of 432.28 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111763696
Molecular FormulaC16H22FIN4O
Molecular Weight432.28 g/mol
Exact Mass432.08
IUPAC Name1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)noc1C)NCc1ccc(F)cc1.I
InChIInChI=1S/C16H21FN4O.HI/c1-11-15(12(2)22-21-11)8-9-19-16(18-3)20-10-13-4-6-14(17)7-5-13;/h4-7H,8-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyFJYWKMZAMBWEHW-UHFFFAOYSA-N
XLogP2.96
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.96
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'}

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Related Compounds

1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763506
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111763107
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109431681
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766693
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111231638
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964524
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111230954
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111762902
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230626
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233372

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111763696) is 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1c(C)noc1C)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FJYWKMZAMBWEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O.HI/c1-11-15(12(2)22-21-11)8-9-19-16(18-3)20-10-13-4-6-14(17)7-5-13;/h4-7H,8-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 432.28 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111763696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).