1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C20H28FIN4O — CID 111586400

IUPAC1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC1(c2ccc(F)cc2)CCC1.I
InChIInChI=1S/C20H27FN4O.HI/c1-14(2)18-11-17(26-25-18)12-23-19(22-3)24-13-20(9-4-10-20)15-5-7-16(21)8-6-15;/h5-8,11,14H,4,9-10,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyJOCCYWKWPCSUBA-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.34
Rot. Bonds6

About 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111586400) has the molecular formula C20H28FIN4O and a molecular weight of 486.37 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111586400
Molecular FormulaC20H28FIN4O
Molecular Weight486.37 g/mol
Exact Mass486.13
IUPAC Name1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCC1(c2ccc(F)cc2)CCC1.I
InChIInChI=1S/C20H27FN4O.HI/c1-14(2)18-11-17(26-25-18)12-23-19(22-3)24-13-20(9-4-10-20)15-5-7-16(21)8-6-15;/h5-8,11,14H,4,9-10,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeyJOCCYWKWPCSUBA-UHFFFAOYSA-N
XLogP4.34
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.34
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-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587151
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111676412
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111985966
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585879
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 111535681
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584350
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953750
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586772
1-cyclopropyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 110934408
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586788
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236606

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111586400) is 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)NCC1(c2ccc(F)cc2)CCC1.I.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is JOCCYWKWPCSUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O.HI/c1-14(2)18-11-17(26-25-18)12-23-19(22-3)24-13-20(9-4-10-20)15-5-7-16(21)8-6-15;/h5-8,11,14H,4,9-10,12-13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 486.37 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111586400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).