1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C17H27F3IN3O3 — CID 111213284

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C17H26F3N3O3.HI/c1-21-16(22-8-4-10-26-12-17(18,19)20)23-9-7-13-5-6-14(24-2)15(11-13)25-3;/h5-6,11H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyONKFLJHEYIXROM-UHFFFAOYSA-N
MW505.32 g/mol
LogP3.00
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111213284) has the molecular formula C17H27F3IN3O3 and a molecular weight of 505.32 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111213284
Molecular FormulaC17H27F3IN3O3
Molecular Weight505.32 g/mol
Exact Mass505.10
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C17H26F3N3O3.HI/c1-21-16(22-8-4-10-26-12-17(18,19)20)23-9-7-13-5-6-14(24-2)15(11-13)25-3;/h5-6,11H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyONKFLJHEYIXROM-UHFFFAOYSA-N
XLogP3.00
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111389495
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111213255
1-(3-butoxypropyl)-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine
CID 111238703
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111396350
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404338
1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111404495
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111214471
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111222779
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215012
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111225043
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111604646

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111213284) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ONKFLJHEYIXROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O3.HI/c1-21-16(22-8-4-10-26-12-17(18,19)20)23-9-7-13-5-6-14(24-2)15(11-13)25-3;/h5-6,11H,4,7-10,12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 505.32 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111213284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).