1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

C18H33IN4O2S — CID 111645459

IUPAC1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCc1csc(CC)n1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-3-17-22-16(14-25-17)6-9-21-18(19-4-2)20-8-5-10-23-12-15-7-11-24-13-15;/h14-15H,3-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyDQECWQQWGUWRGG-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.86
Rot. Bonds11

About 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111645459) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111645459
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCc1csc(CC)n1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-3-17-22-16(14-25-17)6-9-21-18(19-4-2)20-8-5-10-23-12-15-7-11-24-13-15;/h14-15H,3-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyDQECWQQWGUWRGG-UHFFFAOYSA-N
XLogP2.86
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.86
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-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648098
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648150
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111397416
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646401
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647687
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187932
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111646738
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647183
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647355

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111645459) is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCOC1)NCCc1csc(CC)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is DQECWQQWGUWRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-3-17-22-16(14-25-17)6-9-21-18(19-4-2)20-8-5-10-23-12-15-7-11-24-13-15;/h14-15H,3-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111645459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).