1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C23H35FIN5O2 — CID 111935416

IUPAC1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C23H34FN5O2.HI/c1-17(2)14-21(29-10-12-30-13-11-29)15-27-23(25-3)26-9-8-20-16-31-22(28-20)18-4-6-19(24)7-5-18;/h4-7,16-17,21H,8-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyWILMSKRAERPNPD-UHFFFAOYSA-N
MW559.47 g/mol
LogP3.55
Rot. Bonds9

About 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111935416) has the molecular formula C23H35FIN5O2 and a molecular weight of 559.47 g/mol. Its IUPAC name is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111935416
Molecular FormulaC23H35FIN5O2
Molecular Weight559.47 g/mol
Exact Mass559.18
IUPAC Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C23H34FN5O2.HI/c1-17(2)14-21(29-10-12-30-13-11-29)15-27-23(25-3)26-9-8-20-16-31-22(28-20)18-4-6-19(24)7-5-18;/h4-7,16-17,21H,8-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyWILMSKRAERPNPD-UHFFFAOYSA-N
XLogP3.55
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936183
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932501
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methylpropyl)guanidine
CID 111180425
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004018
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350301
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
1-[(1-ethylcyclobutyl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine;hydroiodide
CID 109470641
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353791
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 110997332
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006584

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111935416) is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is WILMSKRAERPNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5O2.HI/c1-17(2)14-21(29-10-12-30-13-11-29)15-27-23(25-3)26-9-8-20-16-31-22(28-20)18-4-6-19(24)7-5-18;/h4-7,16-17,21H,8-15H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 559.47 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111935416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).