2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H26IN3OS — CID 111837134

IUPAC2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(C)c1)NCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-4-19-18(21-13-16-7-6-10-23-16)20-12-15-8-9-17(22-5-2)14(3)11-15;/h6-11H,4-5,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyJXLKHUIXSJGNLH-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.33
Rot. Bonds7

About 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111837134) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111837134
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(C)c1)NCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-4-19-18(21-13-16-7-6-10-23-16)20-12-15-8-9-17(22-5-2)14(3)11-15;/h6-11H,4-5,12-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyJXLKHUIXSJGNLH-UHFFFAOYSA-N
XLogP4.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259096
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794830
1-tert-butyl-2-[(4-ethoxy-3-methylphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111547260
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111245627
2-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111258144
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257833
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-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259687
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111215544

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111837134) is 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(C)c1)NCc1cccs1.I.
What is the InChIKey of 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JXLKHUIXSJGNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-4-19-18(21-13-16-7-6-10-23-16)20-12-15-8-9-17(22-5-2)14(3)11-15;/h6-11H,4-5,12-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111837134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).