1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C18H27IN4O2S — CID 111410174

IUPAC1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCCOc2ccc(OC)cc2)cs1.I
InChIInChI=1S/C18H26N4O2S.HI/c1-4-17-22-14(13-25-17)9-10-20-18(19-2)21-11-12-24-16-7-5-15(23-3)6-8-16;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyNIRVNCQOAHBBHP-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.12
Rot. Bonds9

About 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111410174) has the molecular formula C18H27IN4O2S and a molecular weight of 490.41 g/mol. Its IUPAC name is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111410174
Molecular FormulaC18H27IN4O2S
Molecular Weight490.41 g/mol
Exact Mass490.09
IUPAC Name1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCCOc2ccc(OC)cc2)cs1.I
InChIInChI=1S/C18H26N4O2S.HI/c1-4-17-22-14(13-25-17)9-10-20-18(19-2)21-11-12-24-16-7-5-15(23-3)6-8-16;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyNIRVNCQOAHBBHP-UHFFFAOYSA-N
XLogP3.12
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276454
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111829956
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361624
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309167
1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361625
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234449
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111832548
1-[2-(4-chlorophenyl)ethyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111196114
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402989

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111410174) is 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NCCOc2ccc(OC)cc2)cs1.I.
What is the InChIKey of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NIRVNCQOAHBBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.HI/c1-4-17-22-14(13-25-17)9-10-20-18(19-2)21-11-12-24-16-7-5-15(23-3)6-8-16;/h5-8,13H,4,9-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 490.41 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111410174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).