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

C16H25ClF3IN4 — CID 111173993

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C16H24ClF3N4.HI/c1-3-21-15(23-11-13-7-4-5-8-14(13)17)22-9-6-10-24(2)12-16(18,19)20;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyZSKOIPJRBDLHPQ-UHFFFAOYSA-N
MW492.76 g/mol
LogP3.90
Rot. Bonds8

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111173993) has the molecular formula C16H25ClF3IN4 and a molecular weight of 492.76 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111173993
Molecular FormulaC16H25ClF3IN4
Molecular Weight492.76 g/mol
Exact Mass492.08
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C16H24ClF3N4.HI/c1-3-21-15(23-11-13-7-4-5-8-14(13)17)22-9-6-10-24(2)12-16(18,19)20;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyZSKOIPJRBDLHPQ-UHFFFAOYSA-N
XLogP3.90
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555618
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836298
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-benzyl-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111546176
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111175257
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109407973
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627503
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111175303
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111250393
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547410
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109444647
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111173993) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCCCN(C)CC(F)(F)F.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is ZSKOIPJRBDLHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClF3N4.HI/c1-3-21-15(23-11-13-7-4-5-8-14(13)17)22-9-6-10-24(2)12-16(18,19)20;/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 492.76 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111173993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).