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

C15H24F3IN4O2 — CID 111066486

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN(C)CC(F)(F)F)cc1OC.I
InChIInChI=1S/C15H23F3N4O2.HI/c1-22(10-15(16,17)18)8-4-7-20-14(19)21-11-5-6-12(23-2)13(9-11)24-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,19,20,21);1H
InChIKeyILUDTUJSHDXDMF-UHFFFAOYSA-N
MW476.28 g/mol
LogP2.93
Rot. Bonds8

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

1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111066486) has the molecular formula C15H24F3IN4O2 and a molecular weight of 476.28 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111066486
Molecular FormulaC15H24F3IN4O2
Molecular Weight476.28 g/mol
Exact Mass476.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCN(C)CC(F)(F)F)cc1OC.I
InChIInChI=1S/C15H23F3N4O2.HI/c1-22(10-15(16,17)18)8-4-7-20-14(19)21-11-5-6-12(23-2)13(9-11)24-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,19,20,21);1H
InChIKeyILUDTUJSHDXDMF-UHFFFAOYSA-N
XLogP2.93
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 52.93
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-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111599057
1-(3,4-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029939
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445
1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111077608
1-(3,4-dimethoxyphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067185
1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066560
2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111078731
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111066486) is 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCN(C)CC(F)(F)F)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is ILUDTUJSHDXDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2.HI/c1-22(10-15(16,17)18)8-4-7-20-14(19)21-11-5-6-12(23-2)13(9-11)24-3;/h5-6,9H,4,7-8,10H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 476.28 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111066486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).