1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H24IN3O3S — CID 111259096

IUPAC1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCc1cccs1.I
InChIInChI=1S/C17H23N3O3S.HI/c1-4-18-17(20-11-13-6-5-7-24-13)19-10-12-8-14(22-2)16(21)15(9-12)23-3;/h5-9,21H,4,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyNJYQQTREWJCASR-UHFFFAOYSA-N
MW477.37 g/mol
LogP3.34
Rot. Bonds7

About 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111259096) has the molecular formula C17H24IN3O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111259096
Molecular FormulaC17H24IN3O3S
Molecular Weight477.37 g/mol
Exact Mass477.06
IUPAC Name1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCc1cccs1.I
InChIInChI=1S/C17H23N3O3S.HI/c1-4-18-17(20-11-13-6-5-7-24-13)19-10-12-8-14(22-2)16(21)15(9-12)23-3;/h5-9,21H,4,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyNJYQQTREWJCASR-UHFFFAOYSA-N
XLogP3.34
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257653
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111131035
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794830
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111266004
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837134
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257645
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111967306
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257833

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111259096) is 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(O)c(OC)c1)NCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is NJYQQTREWJCASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S.HI/c1-4-18-17(20-11-13-6-5-7-24-13)19-10-12-8-14(22-2)16(21)15(9-12)23-3;/h5-9,21H,4,10-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 477.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111259096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).