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

C19H32IN3O3 — CID 110973868

IUPAC2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCCCOC.I
InChIInChI=1S/C19H31N3O3.HI/c1-5-20-19(21-8-7-9-23-4)22-13-16-12-18-15(10-14(3)25-18)11-17(16)24-6-2;/h11-12,14H,5-10,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyHZQSTVKWVNVQSA-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.12
Rot. Bonds9

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

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110973868) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110973868
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCCCOC.I
InChIInChI=1S/C19H31N3O3.HI/c1-5-20-19(21-8-7-9-23-4)22-13-16-12-18-15(10-14(3)25-18)11-17(16)24-6-2;/h11-12,14H,5-10,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyHZQSTVKWVNVQSA-UHFFFAOYSA-N
XLogP3.12
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111381474
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-methylsulfonylethyl)guanidine;hydroiodide
CID 111381848
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111789596
N-[2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111381650
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111382012
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111382046
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-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937487
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111786540
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 111965133
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide (CID 110973868) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCCCOC.I.
What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is HZQSTVKWVNVQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-5-20-19(21-8-7-9-23-4)22-13-16-12-18-15(10-14(3)25-18)11-17(16)24-6-2;/h11-12,14H,5-10,13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide?
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110973868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).