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

C15H24IN3O — CID 111563049

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C15H23N3O.HI/c1-3-8-17-15(16-2)18-9-6-12-4-5-14-13(11-12)7-10-19-14;/h4-5,11H,3,6-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyDIPOOVLYKNMRBW-UHFFFAOYSA-N
MW389.28 g/mol
LogP2.36
Rot. Bonds5

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111563049) has the molecular formula C15H24IN3O and a molecular weight of 389.28 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111563049
Molecular FormulaC15H24IN3O
Molecular Weight389.28 g/mol
Exact Mass389.10
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C15H23N3O.HI/c1-3-8-17-15(16-2)18-9-6-12-4-5-14-13(11-12)7-10-19-14;/h4-5,11H,3,6-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyDIPOOVLYKNMRBW-UHFFFAOYSA-N
XLogP2.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.36
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'}

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111562549
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-(3-phenylpropyl)guanidine
CID 111563468
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562757
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111562794
1-cyclopentyl-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111826609
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-(3-methylsulfonylpropyl)guanidine
CID 111562780
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111563705
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
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111562525

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111563049) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/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-propylguanidine;hydroiodide?
The InChIKey is DIPOOVLYKNMRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.HI/c1-3-8-17-15(16-2)18-9-6-12-4-5-14-13(11-12)7-10-19-14;/h4-5,11H,3,6-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 389.28 g/mol, XLogP of 2.36, 5 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-propylguanidine;hydroiodide is sourced from PubChem (CID 111563049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).