2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C19H29IN4OS — CID 111535213

IUPAC2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCc1ncc(CC)s1.I
InChIInChI=1S/C19H28N4OS.HI/c1-4-17-12-21-18(25-17)13-23-19(20-5-2)22-11-15-7-9-16(10-8-15)14-24-6-3;/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyVZSWLHQPJRIYOC-UHFFFAOYSA-N
MW488.44 g/mol
LogP4.12
Rot. Bonds9

About 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111535213) has the molecular formula C19H29IN4OS and a molecular weight of 488.44 g/mol. Its IUPAC name is 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111535213
Molecular FormulaC19H29IN4OS
Molecular Weight488.44 g/mol
Exact Mass488.11
IUPAC Name2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCC)cc1)NCc1ncc(CC)s1.I
InChIInChI=1S/C19H28N4OS.HI/c1-4-17-12-21-18(25-17)13-23-19(20-5-2)22-11-15-7-9-16(10-8-15)14-24-6-3;/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyVZSWLHQPJRIYOC-UHFFFAOYSA-N
XLogP4.12
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 54.12
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'}

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Related Compounds

2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524163
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111533798
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111535211
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111534855
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111535767
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111535277
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535016
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111535772
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535184
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111534645
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513813
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535038

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111535213) is 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCC)cc1)NCc1ncc(CC)s1.I.
What is the InChIKey of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VZSWLHQPJRIYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.HI/c1-4-17-12-21-18(25-17)13-23-19(20-5-2)22-11-15-7-9-16(10-8-15)14-24-6-3;/h7-10,12H,4-6,11,13-14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111535213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).