2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H20F3IN4O — CID 109474678

IUPAC2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ncc(-c2ccc(C)cc2)o1.I
InChIInChI=1S/C16H19F3N4O.HI/c1-11-3-5-12(6-4-11)13-9-22-14(24-13)10-23-15(20-2)21-8-7-16(17,18)19;/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21,23);1H
InChIKeyJQRWLRMEVVTCER-UHFFFAOYSA-N
MW468.26 g/mol
LogP3.89
Rot. Bonds5

About 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474678) has the molecular formula C16H20F3IN4O and a molecular weight of 468.26 g/mol. Its IUPAC name is 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474678
Molecular FormulaC16H20F3IN4O
Molecular Weight468.26 g/mol
Exact Mass468.06
IUPAC Name2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ncc(-c2ccc(C)cc2)o1.I
InChIInChI=1S/C16H19F3N4O.HI/c1-11-3-5-12(6-4-11)13-9-22-14(24-13)10-23-15(20-2)21-8-7-16(17,18)19;/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21,23);1H
InChIKeyJQRWLRMEVVTCER-UHFFFAOYSA-N
XLogP3.89
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 53.89
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

2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111799457
1-(3-methoxypropyl)-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111548113
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111813108
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799562
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471054
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545973
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471175
N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443816
1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111822653
ethyl 4-[[N'-methyl-N-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111799687
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111594153
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987232

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474678) is 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ncc(-c2ccc(C)cc2)o1.I.
What is the InChIKey of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JQRWLRMEVVTCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O.HI/c1-11-3-5-12(6-4-11)13-9-22-14(24-13)10-23-15(20-2)21-8-7-16(17,18)19;/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 468.26 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).