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

C18H32IN3O2S — CID 111574418

IUPAC2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCSC.I
InChIInChI=1S/C18H31N3O2S.HI/c1-5-19-18(21-12-13-24-4)20-11-7-8-15-9-10-16(22-3)17(14-15)23-6-2;/h9-10,14H,5-8,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyGGQFQJJXPULUPC-UHFFFAOYSA-N
MW481.44 g/mol
LogP3.56
Rot. Bonds11

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

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111574418) has the molecular formula C18H32IN3O2S and a molecular weight of 481.44 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111574418
Molecular FormulaC18H32IN3O2S
Molecular Weight481.44 g/mol
Exact Mass481.13
IUPAC Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCSC.I
InChIInChI=1S/C18H31N3O2S.HI/c1-5-19-18(21-12-13-24-4)20-11-7-8-15-9-10-16(22-3)17(14-15)23-6-2;/h9-10,14H,5-8,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyGGQFQJJXPULUPC-UHFFFAOYSA-N
XLogP3.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 53.56
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

2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111785397
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
3-[[N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111574083
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827808
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111574407
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111574410
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111574964
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111829239
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111575109
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405972

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111574418) is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCSC.I.
What is the InChIKey of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is GGQFQJJXPULUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S.HI/c1-5-19-18(21-12-13-24-4)20-11-7-8-15-9-10-16(22-3)17(14-15)23-6-2;/h9-10,14H,5-8,11-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 481.44 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111574418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).