2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H23F3IN3O — CID 109471948

IUPAC2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N/C)NCCC(F)(F)F)c1.I
InChIInChI=1S/C15H22F3N3O.HI/c1-3-9-22-13-6-4-5-12(10-13)11-21-14(19-2)20-8-7-15(16,17)18;/h4-6,10H,3,7-9,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyLISYEXDEYXCJQU-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.71
Rot. Bonds7

About 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471948) has the molecular formula C15H23F3IN3O and a molecular weight of 445.27 g/mol. Its IUPAC name is 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471948
Molecular FormulaC15H23F3IN3O
Molecular Weight445.27 g/mol
Exact Mass445.08
IUPAC Name2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N/C)NCCC(F)(F)F)c1.I
InChIInChI=1S/C15H22F3N3O.HI/c1-3-9-22-13-6-4-5-12(10-13)11-21-14(19-2)20-8-7-15(16,17)18;/h4-6,10H,3,7-9,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyLISYEXDEYXCJQU-UHFFFAOYSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
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

1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472789
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111129243
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472791
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474015
2-methyl-1-prop-2-enyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 110980915
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111355106
1-[(3-butoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893146
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471948) is 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCCOc1cccc(CN/C(=N/C)NCCC(F)(F)F)c1.I.
What is the InChIKey of 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is LISYEXDEYXCJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O.HI/c1-3-9-22-13-6-4-5-12(10-13)11-21-14(19-2)20-8-7-15(16,17)18;/h4-6,10H,3,7-9,11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).