2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C17H30IN3O2S — CID 111609205

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(C)(C)SC.I
InChIInChI=1S/C17H29N3O2S.HI/c1-7-18-16(20-12-17(2,3)23-6)19-11-13-8-9-14(21-4)10-15(13)22-5;/h8-10H,7,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyTUDGVSYNWZETPC-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.52
Rot. Bonds8

About 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111609205) has the molecular formula C17H30IN3O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111609205
Molecular FormulaC17H30IN3O2S
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(C)(C)SC.I
InChIInChI=1S/C17H29N3O2S.HI/c1-7-18-16(20-12-17(2,3)23-6)19-11-13-8-9-14(21-4)10-15(13)22-5;/h8-10H,7,11-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyTUDGVSYNWZETPC-UHFFFAOYSA-N
XLogP3.52
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
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'}

Analyze 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)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-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111610487
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
1-(2-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111879123
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111878374
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671372
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558308
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246633
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
CID 111879692
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611300

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111609205) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC(C)(C)SC.I.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is TUDGVSYNWZETPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.HI/c1-7-18-16(20-12-17(2,3)23-6)19-11-13-8-9-14(21-4)10-15(13)22-5;/h8-10H,7,11-12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111609205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).