1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide

C15H22IN5O2 — CID 75375827

IUPAC1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccco1)NCCc1noc(CC)n1.I
InChIInChI=1S/C15H21N5O2.HI/c1-3-8-16-15(18-11-12-6-5-10-21-12)17-9-7-13-19-14(4-2)22-20-13;/h3,5-6,10H,1,4,7-9,11H2,2H3,(H2,16,17,18);1H
InChIKeyXFBBDSKIJYVVHR-UHFFFAOYSA-N
MW431.28 g/mol
LogP2.31
Rot. Bonds8

About 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide

1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 75375827) has the molecular formula C15H22IN5O2 and a molecular weight of 431.28 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID75375827
Molecular FormulaC15H22IN5O2
Molecular Weight431.28 g/mol
Exact Mass431.08
IUPAC Name1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1ccco1)NCCc1noc(CC)n1.I
InChIInChI=1S/C15H21N5O2.HI/c1-3-8-16-15(18-11-12-6-5-10-21-12)17-9-7-13-19-14(4-2)22-20-13;/h3,5-6,10H,1,4,7-9,11H2,2H3,(H2,16,17,18);1H
InChIKeyXFBBDSKIJYVVHR-UHFFFAOYSA-N
XLogP2.31
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[(5-ethylthiophen-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111354073
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110052013
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
1-[2-(furan-2-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111707272
1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
CID 111356514
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111354602
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110052457
N-[3-[[[2-(furan-2-yl)ethylamino]-(prop-2-enylamino)methylidene]amino]propyl]acetamide;hydroiodide
CID 136920678
2-[2-(furan-2-yl)ethyl]-1-[2-(2-methylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701246
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015646

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide (CID 75375827) is 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1ccco1)NCCc1noc(CC)n1.I.
What is the InChIKey of 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is XFBBDSKIJYVVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.HI/c1-3-8-16-15(18-11-12-6-5-10-21-12)17-9-7-13-19-14(4-2)22-20-13;/h3,5-6,10H,1,4,7-9,11H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide?
1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 431.28 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 75375827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).