1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H23F3IN3O — CID 111985196

IUPAC1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)N(C)CCOc1ccccc1C.I
InChIInChI=1S/C15H22F3N3O.HI/c1-12-6-4-5-7-13(12)22-11-10-21(3)14(19-2)20-9-8-15(16,17)18;/h4-7H,8-11H2,1-3H3,(H,19,20);1H
InChIKeyRDXXRDMJVQOPRM-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.45
Rot. Bonds6

About 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111985196) has the molecular formula C15H23F3IN3O and a molecular weight of 445.27 g/mol. Its IUPAC name is 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111985196
Molecular FormulaC15H23F3IN3O
Molecular Weight445.27 g/mol
Exact Mass445.08
IUPAC Name1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)N(C)CCOc1ccccc1C.I
InChIInChI=1S/C15H22F3N3O.HI/c1-12-6-4-5-7-13(12)22-11-10-21(3)14(19-2)20-9-8-15(16,17)18;/h4-7H,8-11H2,1-3H3,(H,19,20);1H
InChIKeyRDXXRDMJVQOPRM-UHFFFAOYSA-N
XLogP3.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[N,N'-dimethyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501745
1-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984733
1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111985177
3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109393047
N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419461
1-[2-(2-fluorophenoxy)ethyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine
CID 111419341
3-[2-(2-butoxyethoxy)ethyl]-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine
CID 111499815
3-[2-(2-methoxyphenyl)ethyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274446
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide
CID 54876653
1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 86909739
3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine
CID 111419539

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111985196) is 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)N(C)CCOc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RDXXRDMJVQOPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O.HI/c1-12-6-4-5-7-13(12)22-11-10-21(3)14(19-2)20-9-8-15(16,17)18;/h4-7H,8-11H2,1-3H3,(H,19,20);1H.
What are the key properties of 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[2-(2-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111985196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).