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

C13H24IN5O — CID 109496809

IUPAC3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1noc(C)n1)NCC.I
InChIInChI=1S/C13H23N5O.HI/c1-5-7-8-9-18(4)13(14-6-2)15-10-12-16-11(3)19-17-12;/h5H,1,6-10H2,2-4H3,(H,14,15);1H
InChIKeyGEDUGJYVQZAYMP-UHFFFAOYSA-N
MW393.27 g/mol
LogP2.36
Rot. Bonds7

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

3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496809) has the molecular formula C13H24IN5O and a molecular weight of 393.27 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496809
Molecular FormulaC13H24IN5O
Molecular Weight393.27 g/mol
Exact Mass393.10
IUPAC Name3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1noc(C)n1)NCC.I
InChIInChI=1S/C13H23N5O.HI/c1-5-7-8-9-18(4)13(14-6-2)15-10-12-16-11(3)19-17-12;/h5H,1,6-10H2,2-4H3,(H,14,15);1H
InChIKeyGEDUGJYVQZAYMP-UHFFFAOYSA-N
XLogP2.36
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-hept-6-enyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109483045
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498756
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498804
2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498267
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109483402
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109496866
3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498913
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496353
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide (CID 109496809) is 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1noc(C)n1)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is GEDUGJYVQZAYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O.HI/c1-5-7-8-9-18(4)13(14-6-2)15-10-12-16-11(3)19-17-12;/h5H,1,6-10H2,2-4H3,(H,14,15);1H.
What are the key properties of 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 393.27 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).