2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C15H20IN3O — CID 110979840

IUPAC2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cc2ccccc2o1)NCC.I
InChIInChI=1S/C15H19N3O.HI/c1-3-9-17-15(16-4-2)18-11-13-10-12-7-5-6-8-14(12)19-13;/h3,5-8,10H,1,4,9,11H2,2H3,(H2,16,17,18);1H
InChIKeyNKYVXPHWYDBMBO-UHFFFAOYSA-N
MW385.25 g/mol
LogP3.29
Rot. Bonds5

About 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110979840) has the molecular formula C15H20IN3O and a molecular weight of 385.25 g/mol. Its IUPAC name is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110979840
Molecular FormulaC15H20IN3O
Molecular Weight385.25 g/mol
Exact Mass385.07
IUPAC Name2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cc2ccccc2o1)NCC.I
InChIInChI=1S/C15H19N3O.HI/c1-3-9-17-15(16-4-2)18-11-13-10-12-7-5-6-8-14(12)19-13;/h3,5-8,10H,1,4,9,11H2,2H3,(H2,16,17,18);1H
InChIKeyNKYVXPHWYDBMBO-UHFFFAOYSA-N
XLogP3.29
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-benzofuran-2-ylmethyl)-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937239
1-(1-benzofuran-2-ylmethyl)-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952279
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712062
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712063
2-(1-benzofuran-2-ylmethyl)-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
CID 110997770
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187861
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261600
3-[2-[[N'-(1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633217
5-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908039
2-(1-benzofuran-2-ylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140537
1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850980
1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377288

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 110979840) is 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1cc2ccccc2o1)NCC.I.
What is the InChIKey of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is NKYVXPHWYDBMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.HI/c1-3-9-17-15(16-4-2)18-11-13-10-12-7-5-6-8-14(12)19-13;/h3,5-8,10H,1,4,9,11H2,2H3,(H2,16,17,18);1H.
What are the key properties of 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 385.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110979840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).