1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C16H31IN6O2 — CID 111080276

IUPAC1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCC(C)c1noc(CCC/N=C(\N)NCCCN2CCOCC2)n1.I
InChIInChI=1S/C16H30N6O2.HI/c1-13(2)15-20-14(24-21-15)5-3-6-18-16(17)19-7-4-8-22-9-11-23-12-10-22;/h13H,3-12H2,1-2H3,(H3,17,18,19);1H
InChIKeyIXRDCFLWUFMEKF-UHFFFAOYSA-N
MW466.37 g/mol
LogP1.37
Rot. Bonds9

About 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111080276) has the molecular formula C16H31IN6O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111080276
Molecular FormulaC16H31IN6O2
Molecular Weight466.37 g/mol
Exact Mass466.16
IUPAC Name1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCC(C)c1noc(CCC/N=C(\N)NCCCN2CCOCC2)n1.I
InChIInChI=1S/C16H30N6O2.HI/c1-13(2)15-20-14(24-21-15)5-3-6-18-16(17)19-7-4-8-22-9-11-23-12-10-22;/h13H,3-12H2,1-2H3,(H3,17,18,19);1H
InChIKeyIXRDCFLWUFMEKF-UHFFFAOYSA-N
XLogP1.37
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 51.37
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-(2-morpholin-4-ylethyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080327
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173
2-[3-(2-methylpropoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111035643
2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111806660
2-[3-(4-hydroxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111816056
1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080266
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111588298
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554084

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111080276) is 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CC(C)c1noc(CCC/N=C(\N)NCCCN2CCOCC2)n1.I.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is IXRDCFLWUFMEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O2.HI/c1-13(2)15-20-14(24-21-15)5-3-6-18-16(17)19-7-4-8-22-9-11-23-12-10-22;/h13H,3-12H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111080276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).