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

C18H34IN5O — CID 111947584

IUPAC1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)NCCCC1CCCCC1.I
InChIInChI=1S/C18H33N5O.HI/c1-3-19-18(20-13-7-11-16-9-5-4-6-10-16)21-14-8-12-17-22-15(2)23-24-17;/h16H,3-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyRFSOVKAIGXCYJW-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.84
Rot. Bonds9

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

1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111947584) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111947584
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC Name1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C)no1)NCCCC1CCCCC1.I
InChIInChI=1S/C18H33N5O.HI/c1-3-19-18(20-13-7-11-16-9-5-4-6-10-16)21-14-8-12-17-22-15(2)23-24-17;/h16H,3-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyRFSOVKAIGXCYJW-UHFFFAOYSA-N
XLogP3.84
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyclopentylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111946951
1-(3-cyclopentylpropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111946480
1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111130319
1-ethyl-3-(3-methoxypropyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 110976052
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 109482843
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649554
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111946284
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602175
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111947635
1-ethyl-2-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111568274
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111611735
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111399934

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111947584) is 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C)no1)NCCCC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is RFSOVKAIGXCYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-3-19-18(20-13-7-11-16-9-5-4-6-10-16)21-14-8-12-17-22-15(2)23-24-17;/h16H,3-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111947584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).