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

C17H26IN5O3 — CID 111410310

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C17H25N5O3.HI/c1-13-21-16(25-22-13)5-4-10-19-17(18-2)20-11-12-24-15-8-6-14(23-3)7-9-15;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyOIYLGLBEMFCUJV-UHFFFAOYSA-N
MW475.33 g/mol
LogP2.18
Rot. Bonds9

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

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111410310) has the molecular formula C17H26IN5O3 and a molecular weight of 475.33 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111410310
Molecular FormulaC17H26IN5O3
Molecular Weight475.33 g/mol
Exact Mass475.11
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCCOc1ccc(OC)cc1.I
InChIInChI=1S/C17H25N5O3.HI/c1-13-21-16(25-22-13)5-4-10-19-17(18-2)20-11-12-24-15-8-6-14(23-3)7-9-15;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyOIYLGLBEMFCUJV-UHFFFAOYSA-N
XLogP2.18
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006261
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277118
1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 110976051
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111213938
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111170573
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111608499
1-butyl-3-[3-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150409
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403185
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111653423
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111410310) is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)no1)NCCOc1ccc(OC)cc1.I.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is OIYLGLBEMFCUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3.HI/c1-13-21-16(25-22-13)5-4-10-19-17(18-2)20-11-12-24-15-8-6-14(23-3)7-9-15;/h6-9H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 475.33 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111410310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).