3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

C21H34IN5OS — CID 111299468

IUPAC3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C21H33N5OS.HI/c1-7-22-21(25(4)15-18-8-10-19(28-6)11-9-18)23-14-20-16(2)24-26(17(20)3)12-13-27-5;/h8-11H,7,12-15H2,1-6H3,(H,22,23);1H
InChIKeyIIYCBFYJQLLKPD-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.08
Rot. Bonds9

About 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide

3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111299468) has the molecular formula C21H34IN5OS and a molecular weight of 531.51 g/mol. Its IUPAC name is 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
PubChem CID111299468
Molecular FormulaC21H34IN5OS
Molecular Weight531.51 g/mol
Exact Mass531.15
IUPAC Name3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C21H33N5OS.HI/c1-7-22-21(25(4)15-18-8-10-19(28-6)11-9-18)23-14-20-16(2)24-26(17(20)3)12-13-27-5;/h8-11H,7,12-15H2,1-6H3,(H,22,23);1H
InChIKeyIIYCBFYJQLLKPD-UHFFFAOYSA-N
XLogP4.08
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
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

3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289845
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methylguanidine
CID 111288673
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272061
3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299116
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 110939837
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 110939838
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-propylguanidine
CID 111228383
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349057
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613184
3-ethyl-2-(2-methoxyethyl)-1-methyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289253
1-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980353
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine;hydroiodide
CID 111404256

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide (CID 111299468) is 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(CCOC)c1C)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IIYCBFYJQLLKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS.HI/c1-7-22-21(25(4)15-18-8-10-19(28-6)11-9-18)23-14-20-16(2)24-26(17(20)3)12-13-27-5;/h8-11H,7,12-15H2,1-6H3,(H,22,23);1H.
What are the key properties of 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide?
3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 531.51 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111299468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).