1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide

C17H28IN3O — CID 111562549

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C17H27N3O.HI/c1-3-4-5-10-19-17(18-2)20-11-8-14-6-7-16-15(13-14)9-12-21-16;/h6-7,13H,3-5,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyIZJHHFRUQDLMMS-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.14
Rot. Bonds7

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111562549) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111562549
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C17H27N3O.HI/c1-3-4-5-10-19-17(18-2)20-11-8-14-6-7-16-15(13-14)9-12-21-16;/h6-7,13H,3-5,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyIZJHHFRUQDLMMS-UHFFFAOYSA-N
XLogP3.14
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111562780
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562757
1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794
1-(3-cyclohexyloxypropyl)-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111562992
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111563242
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111563705
3-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111562577
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111562296
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111562226

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111562549) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCCc1ccc2c(c1)CCO2.I.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is IZJHHFRUQDLMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-4-5-10-19-17(18-2)20-11-8-14-6-7-16-15(13-14)9-12-21-16;/h6-7,13H,3-5,8-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111562549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).