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

C16H28IN3O — CID 109498267

IUPAC2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1cc(C)oc1C)NCC.I
InChIInChI=1S/C16H27N3O.HI/c1-6-8-9-10-19(5)16(17-7-2)18-12-15-11-13(3)20-14(15)4;/h6,11H,1,7-10,12H2,2-5H3,(H,17,18);1H
InChIKeyISGWYXBDYLXQLI-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.88
Rot. Bonds7

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

2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498267) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498267
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/Cc1cc(C)oc1C)NCC.I
InChIInChI=1S/C16H27N3O.HI/c1-6-8-9-10-19(5)16(17-7-2)18-12-15-11-13(3)20-14(15)4;/h6,11H,1,7-10,12H2,2-5H3,(H,17,18);1H
InChIKeyISGWYXBDYLXQLI-UHFFFAOYSA-N
XLogP3.88
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496809
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
5-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109498764
3-ethyl-1-hept-6-enyl-1-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109483402
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
3-ethyl-1-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498355
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498280
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498756
3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109499261
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498804
3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-methyl-1-pent-4-enylguanidine
CID 109496866
3-ethyl-1-hept-6-enyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109483045

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109498267) is 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/Cc1cc(C)oc1C)NCC.I.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is ISGWYXBDYLXQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-6-8-9-10-19(5)16(17-7-2)18-12-15-11-13(3)20-14(15)4;/h6,11H,1,7-10,12H2,2-5H3,(H,17,18);1H.
What are the key properties of 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).