1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H28IN3OS — CID 111582393

IUPAC1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COC)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C19H27N3OS.HI/c1-19(2,17-10-7-11-24-17)14-22-18(20-3)21-12-15-8-5-6-9-16(15)13-23-4;/h5-11H,12-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyQWWLLTSANLFXFT-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.16
Rot. Bonds7

About 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582393) has the molecular formula C19H28IN3OS and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582393
Molecular FormulaC19H28IN3OS
Molecular Weight473.42 g/mol
Exact Mass473.10
IUPAC Name1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1COC)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C19H27N3OS.HI/c1-19(2,17-10-7-11-24-17)14-22-18(20-3)21-12-15-8-5-6-9-16(15)13-23-4;/h5-11H,12-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyQWWLLTSANLFXFT-UHFFFAOYSA-N
XLogP4.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.16
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'}

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581863
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948093
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111582377
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582689
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111581927
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581462
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111581798
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 109403770
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111582582
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611243
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582393) is 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1COC)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is QWWLLTSANLFXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.HI/c1-19(2,17-10-7-11-24-17)14-22-18(20-3)21-12-15-8-5-6-9-16(15)13-23-4;/h5-11H,12-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).