2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C17H26IN3O2 — CID 111034242

IUPAC2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cc2c(cc1OCC)CC(C)O2.I
InChIInChI=1S/C17H25N3O2.HI/c1-5-21-15-7-13-6-12(4)22-16(13)8-14(15)10-20-17(18)19-9-11(2)3;/h7-8,12H,2,5-6,9-10H2,1,3-4H3,(H3,18,19,20);1H
InChIKeyGKRDBYHAXKLLQT-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.01
Rot. Bonds6

About 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111034242) has the molecular formula C17H26IN3O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111034242
Molecular FormulaC17H26IN3O2
Molecular Weight431.32 g/mol
Exact Mass431.11
IUPAC Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1cc2c(cc1OCC)CC(C)O2.I
InChIInChI=1S/C17H25N3O2.HI/c1-5-21-15-7-13-6-12(4)22-16(13)8-14(15)10-20-17(18)19-9-11(2)3;/h7-8,12H,2,5-6,9-10H2,1,3-4H3,(H3,18,19,20);1H
InChIKeyGKRDBYHAXKLLQT-UHFFFAOYSA-N
XLogP3.01
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111034216
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111034251
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111034223
1-[3-(dimethylamino)propyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111381989
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111839498
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973868
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111381848
1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616183
2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842834
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111786540
1,1-diethyl-2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine
CID 75513863

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111034242) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1cc2c(cc1OCC)CC(C)O2.I.
What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is GKRDBYHAXKLLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.HI/c1-5-21-15-7-13-6-12(4)22-16(13)8-14(15)10-20-17(18)19-9-11(2)3;/h7-8,12H,2,5-6,9-10H2,1,3-4H3,(H3,18,19,20);1H.
What are the key properties of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111034242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).