3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide

C17H21F3IN3O — CID 110061373

IUPAC3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)N(C)Cc1cc(F)c(F)c(F)c1.I
InChIInChI=1S/C17H20F3N3O.HI/c1-3-21-17(22-7-6-13-5-4-8-24-13)23(2)11-12-9-14(18)16(20)15(19)10-12;/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22);1H
InChIKeySGQNUOVDFUMQIK-UHFFFAOYSA-N
MW467.27 g/mol
LogP3.95
Rot. Bonds6

About 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide

3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 110061373) has the molecular formula C17H21F3IN3O and a molecular weight of 467.27 g/mol. Its IUPAC name is 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide
PubChem CID110061373
Molecular FormulaC17H21F3IN3O
Molecular Weight467.27 g/mol
Exact Mass467.07
IUPAC Name3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccco1)N(C)Cc1cc(F)c(F)c(F)c1.I
InChIInChI=1S/C17H20F3N3O.HI/c1-3-21-17(22-7-6-13-5-4-8-24-13)23(2)11-12-9-14(18)16(20)15(19)10-12;/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22);1H
InChIKeySGQNUOVDFUMQIK-UHFFFAOYSA-N
XLogP3.95
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110061483
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-1-methylguanidine
CID 110053662
2-[2-(furan-2-yl)ethyl]-1-methyl-3-prop-2-enyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 136920970
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110061725
1-[(4-chloro-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 110061124
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111366872
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110061122
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937651
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307935
1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110951793
3-cyclopentyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 110053723
3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110053337

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide (CID 110061373) is 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccco1)N(C)Cc1cc(F)c(F)c(F)c1.I.
What is the InChIKey of 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is SGQNUOVDFUMQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O.HI/c1-3-21-17(22-7-6-13-5-4-8-24-13)23(2)11-12-9-14(18)16(20)15(19)10-12;/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide?
3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 467.27 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(furan-2-yl)ethyl]-1-methyl-1-[(3,4,5-trifluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110061373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).