1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C18H28IN5O2 — CID 110941325

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCc1noc(-c2cccc(C/N=C(\NCC)NCCOC)c2)n1.I
InChIInChI=1S/C18H27N5O2.HI/c1-4-7-16-22-17(25-23-16)15-9-6-8-14(12-15)13-21-18(19-5-2)20-10-11-24-3;/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyVEDGUAOTCWTLLI-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.01
Rot. Bonds9

About 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110941325) has the molecular formula C18H28IN5O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110941325
Molecular FormulaC18H28IN5O2
Molecular Weight473.36 g/mol
Exact Mass473.13
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCc1noc(-c2cccc(C/N=C(\NCC)NCCOC)c2)n1.I
InChIInChI=1S/C18H27N5O2.HI/c1-4-7-16-22-17(25-23-16)15-9-6-8-14(12-15)13-21-18(19-5-2)20-10-11-24-3;/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyVEDGUAOTCWTLLI-UHFFFAOYSA-N
XLogP3.01
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.01
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-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111150917
1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111150918
1-ethyl-3-(2-methylpropyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111179665
1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906343
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-ethyl-3-(2-methoxyethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939465
2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111005817
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111251330
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899698
1-ethyl-3-(2-methoxyethyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939469
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110939054

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 110941325) is 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is CCCc1noc(-c2cccc(C/N=C(\NCC)NCCOC)c2)n1.I.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VEDGUAOTCWTLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.HI/c1-4-7-16-22-17(25-23-16)15-9-6-8-14(12-15)13-21-18(19-5-2)20-10-11-24-3;/h6,8-9,12H,4-5,7,10-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110941325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).