1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H23F3IN3O3 — CID 109473702

IUPAC1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCCC(F)(F)F.I
InChIInChI=1S/C15H22F3N3O3.HI/c1-4-19-14(20-6-5-15(16,17)18)21-9-10-7-11(23-2)13(22)12(8-10)24-3;/h7-8,22H,4-6,9H2,1-3H3,(H2,19,20,21);1H
InChIKeyRVTMPGDSHZIQDZ-UHFFFAOYSA-N
MW477.27 g/mol
LogP3.03
Rot. Bonds7

About 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473702) has the molecular formula C15H23F3IN3O3 and a molecular weight of 477.27 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473702
Molecular FormulaC15H23F3IN3O3
Molecular Weight477.27 g/mol
Exact Mass477.07
IUPAC Name1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCCC(F)(F)F.I
InChIInChI=1S/C15H22F3N3O3.HI/c1-4-19-14(20-6-5-15(16,17)18)21-9-10-7-11(23-2)13(22)12(8-10)24-3;/h7-8,22H,4-6,9H2,1-3H3,(H2,19,20,21);1H
InChIKeyRVTMPGDSHZIQDZ-UHFFFAOYSA-N
XLogP3.03
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111248070
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111395975
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474783
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111131035
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111266004
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473260
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472590
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259096
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473702) is 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RVTMPGDSHZIQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3.HI/c1-4-19-14(20-6-5-15(16,17)18)21-9-10-7-11(23-2)13(22)12(8-10)24-3;/h7-8,22H,4-6,9H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 477.27 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).