1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C15H26IN3O2S — CID 111344164

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCCSC)cc1OC.I
InChIInChI=1S/C15H25N3O2S.HI/c1-5-20-13-7-6-12(10-14(13)19-3)11-18-15(16-2)17-8-9-21-4;/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18);1H
InChIKeySZRBVACROIJBPV-UHFFFAOYSA-N
MW439.36 g/mol
LogP2.74
Rot. Bonds8

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344164) has the molecular formula C15H26IN3O2S and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344164
Molecular FormulaC15H26IN3O2S
Molecular Weight439.36 g/mol
Exact Mass439.08
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCCSC)cc1OC.I
InChIInChI=1S/C15H25N3O2S.HI/c1-5-20-13-7-6-12(10-14(13)19-3)11-18-15(16-2)17-8-9-21-4;/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18);1H
InChIKeySZRBVACROIJBPV-UHFFFAOYSA-N
XLogP2.74
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 52.74
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-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162090
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346312
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111843784
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344491
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361549
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111279997
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344164) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCOc1ccc(CN/C(=N/C)NCCSC)cc1OC.I.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is SZRBVACROIJBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S.HI/c1-5-20-13-7-6-12(10-14(13)19-3)11-18-15(16-2)17-8-9-21-4;/h6-7,10H,5,8-9,11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 439.36 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).