1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H26IN3O2S — CID 111260050

IUPAC1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(O)COc1cccc(C)c1.I
InChIInChI=1S/C18H25N3O2S.HI/c1-3-19-18(21-12-17-8-5-9-24-17)20-11-15(22)13-23-16-7-4-6-14(2)10-16;/h4-10,15,22H,3,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYGXBBQTXSPTZBY-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.17
Rot. Bonds8

About 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111260050) has the molecular formula C18H26IN3O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111260050
Molecular FormulaC18H26IN3O2S
Molecular Weight475.40 g/mol
Exact Mass475.08
IUPAC Name1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCC(O)COc1cccc(C)c1.I
InChIInChI=1S/C18H25N3O2S.HI/c1-3-19-18(21-12-17-8-5-9-24-17)20-11-15(22)13-23-16-7-4-6-14(2)10-16;/h4-10,15,22H,3,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyYGXBBQTXSPTZBY-UHFFFAOYSA-N
XLogP3.17
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
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-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377527
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 110904600
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315726
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111502225
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1-tert-butyl-3-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 110964634
1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259389
2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 110952493
1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523382
1-(3-methylphenoxy)-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 3490148

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111260050) is 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCC(O)COc1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is YGXBBQTXSPTZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.HI/c1-3-19-18(21-12-17-8-5-9-24-17)20-11-15(22)13-23-16-7-4-6-14(2)10-16;/h4-10,15,22H,3,11-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 475.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-3-(3-methylphenoxy)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111260050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).