1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C17H28F3IN4O2 — CID 111847482

IUPAC1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C17H27F3N4O2.HI/c1-21-16(22-9-6-10-24(2)11-12-25-3)23-13-14-7-4-5-8-15(14)26-17(18,19)20;/h4-5,7-8H,6,9-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyOVLGCGKOGOHJLD-UHFFFAOYSA-N
MW504.34 g/mol
LogP2.84
Rot. Bonds10

About 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111847482) has the molecular formula C17H28F3IN4O2 and a molecular weight of 504.34 g/mol. Its IUPAC name is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111847482
Molecular FormulaC17H28F3IN4O2
Molecular Weight504.34 g/mol
Exact Mass504.12
IUPAC Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CCOC)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C17H27F3N4O2.HI/c1-21-16(22-9-6-10-24(2)11-12-25-3)23-13-14-7-4-5-8-15(14)26-17(18,19)20;/h4-5,7-8H,6,9-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyOVLGCGKOGOHJLD-UHFFFAOYSA-N
XLogP2.84
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 52.84
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-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
1-[(2-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111266946
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848387
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111577391
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
1-[(2-ethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651229
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[2-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848394
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111847482) is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)CCOC)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OVLGCGKOGOHJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O2.HI/c1-21-16(22-9-6-10-24(2)11-12-25-3)23-13-14-7-4-5-8-15(14)26-17(18,19)20;/h4-5,7-8H,6,9-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 504.34 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).