1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

C18H23F3IN3O3 — CID 111353973

IUPAC1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(OCC(F)(F)F)c(OC)c1.I
InChIInChI=1S/C18H22F3N3O3.HI/c1-22-17(23-8-7-14-4-3-9-26-14)24-11-13-5-6-15(16(10-13)25-2)27-12-18(19,20)21;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23,24);1H
InChIKeySKQXLHMFIYTZFB-UHFFFAOYSA-N
MW513.30 g/mol
LogP3.76
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111353973) has the molecular formula C18H23F3IN3O3 and a molecular weight of 513.30 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111353973
Molecular FormulaC18H23F3IN3O3
Molecular Weight513.30 g/mol
Exact Mass513.07
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCc1ccc(OCC(F)(F)F)c(OC)c1.I
InChIInChI=1S/C18H22F3N3O3.HI/c1-22-17(23-8-7-14-4-3-9-26-14)24-11-13-5-6-15(16(10-13)25-2)27-12-18(19,20)21;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23,24);1H
InChIKeySKQXLHMFIYTZFB-UHFFFAOYSA-N
XLogP3.76
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.30
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111355519
1-[2-(furan-2-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111355520
1-(2-ethoxyethyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111896732
1-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111249800
1-[2-(1H-indol-3-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110995208
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741
1-[(3-chlorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111176806
1-(3-ethoxypropyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111222779
tert-butyl N-[2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885339
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202771
1-[3-(2-methoxyethoxy)propyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111404495
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353818

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111353973) is 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCc1ccc(OCC(F)(F)F)c(OC)c1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SKQXLHMFIYTZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3.HI/c1-22-17(23-8-7-14-4-3-9-26-14)24-11-13-5-6-15(16(10-13)25-2)27-12-18(19,20)21;/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 513.30 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111353973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).