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

C14H28IN5O — CID 111130319

IUPAC1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CCCc1nc(C)no1)NCC.I
InChIInChI=1S/C14H27N5O.HI/c1-4-6-7-10-16-14(15-5-2)17-11-8-9-13-18-12(3)19-20-13;/h4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyMUZQSEUAXSEVSF-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.67
Rot. Bonds9

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

1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide (PubChem CID 111130319) has the molecular formula C14H28IN5O and a molecular weight of 409.32 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
PubChem CID111130319
Molecular FormulaC14H28IN5O
Molecular Weight409.32 g/mol
Exact Mass409.13
IUPAC Name1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N/CCCc1nc(C)no1)NCC.I
InChIInChI=1S/C14H27N5O.HI/c1-4-6-7-10-16-14(15-5-2)17-11-8-9-13-18-12(3)19-20-13;/h4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyMUZQSEUAXSEVSF-UHFFFAOYSA-N
XLogP2.67
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.67
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-ethyl-3-(3-methoxypropyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 110976052
1-ethyl-3-hexyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111160924
1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111160754
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111947584
1-(3-cyclopentylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111946951
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649554
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111718619
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111198496
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111946284
1-ethyl-2-(2-methoxyethyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110940791
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111883157
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-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide (CID 111130319) is 1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide is CCCCCN/C(=N/CCCc1nc(C)no1)NCC.I.
What is the InChIKey of 1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide?
The InChIKey is MUZQSEUAXSEVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O.HI/c1-4-6-7-10-16-14(15-5-2)17-11-8-9-13-18-12(3)19-20-13;/h4-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide?
1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide has a molecular weight of 409.32 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111130319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).