1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C19H28IN3O2S — CID 110059033

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc(C)cc1SC)NCCc1ccco1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-15-6-7-16(18(13-15)25-3)14-22-19(21-10-12-23-2)20-9-8-17-5-4-11-24-17;/h4-7,11,13H,8-10,12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyRKJWQVXXNBIUNW-UHFFFAOYSA-N
MW489.42 g/mol
LogP3.85
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110059033) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID110059033
Molecular FormulaC19H28IN3O2S
Molecular Weight489.42 g/mol
Exact Mass489.09
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc(C)cc1SC)NCCc1ccco1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-15-6-7-16(18(13-15)25-3)14-22-19(21-10-12-23-2)20-9-8-17-5-4-11-24-17;/h4-7,11,13H,8-10,12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyRKJWQVXXNBIUNW-UHFFFAOYSA-N
XLogP3.85
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.85
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-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
1-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-3-propylguanidine;hydroiodide
CID 110058627
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110058544
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058619
2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110052829
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]guanidine
CID 110058630
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111751304
2-[[N-(2-methoxyethyl)-N'-[(4-methyl-2-methylsulfanylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110046135
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751358
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751497
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110058415
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111751550

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 110059033) is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide is COCCN/C(=N\Cc1ccc(C)cc1SC)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RKJWQVXXNBIUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c1-15-6-7-16(18(13-15)25-3)14-22-19(21-10-12-23-2)20-9-8-17-5-4-11-24-17;/h4-7,11,13H,8-10,12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 3.85, 9 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-(2-methoxyethyl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110059033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).