1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H28IN3O2 — CID 111950258

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N\C)NCC2Cc3ccccc3O2)cc1.I
InChIInChI=1S/C21H27N3O2.HI/c1-3-25-15-17-10-8-16(9-11-17)13-23-21(22-2)24-14-19-12-18-6-4-5-7-20(18)26-19;/h4-11,19H,3,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyIUYWLHJAUSXEQQ-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.51
Rot. Bonds7

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111950258) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111950258
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N\C)NCC2Cc3ccccc3O2)cc1.I
InChIInChI=1S/C21H27N3O2.HI/c1-3-25-15-17-10-8-16(9-11-17)13-23-21(22-2)24-14-19-12-18-6-4-5-7-20(18)26-19;/h4-11,19H,3,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyIUYWLHJAUSXEQQ-UHFFFAOYSA-N
XLogP3.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.51
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'}

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Related Compounds

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111948932
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111948930
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111949991
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876866
N-(2-amino-2-oxoethyl)-4-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111949900
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111950181
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111950250
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111949440
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111950588
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111950258) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOCc1ccc(CN/C(=N\C)NCC2Cc3ccccc3O2)cc1.I.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is IUYWLHJAUSXEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-3-25-15-17-10-8-16(9-11-17)13-23-21(22-2)24-14-19-12-18-6-4-5-7-20(18)26-19;/h4-11,19H,3,12-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111950258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).