1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide

C15H22F4IN3O — CID 110976752

IUPAC1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCOC.I
InChIInChI=1S/C15H21F4N3O.HI/c1-3-20-14(21-7-4-8-23-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H
InChIKeySLPHRAYQRFMXQO-UHFFFAOYSA-N
MW463.26 g/mol
LogP3.55
Rot. Bonds7

About 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110976752) has the molecular formula C15H22F4IN3O and a molecular weight of 463.26 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110976752
Molecular FormulaC15H22F4IN3O
Molecular Weight463.26 g/mol
Exact Mass463.07
IUPAC Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCOC.I
InChIInChI=1S/C15H21F4N3O.HI/c1-3-20-14(21-7-4-8-23-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H
InChIKeySLPHRAYQRFMXQO-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 53.55
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-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111889336
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110
3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111889596
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
propan-2-yl 3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111889332
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147496
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889878
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111890258
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111890259
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110946204
2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365662

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 110976752) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCOC.I.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is SLPHRAYQRFMXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N3O.HI/c1-3-20-14(21-7-4-8-23-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 463.26 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110976752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).