1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C21H35IN4O — CID 111563977

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C21H34N4O.HI/c1-2-22-21(23-11-3-4-13-25-14-5-6-15-25)24-12-9-18-7-8-20-19(17-18)10-16-26-20;/h7-8,17H,2-6,9-16H2,1H3,(H2,22,23,24);1H
InChIKeyWBJHVAHHLGGASB-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.21
Rot. Bonds9

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111563977) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111563977
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C21H34N4O.HI/c1-2-22-21(23-11-3-4-13-25-14-5-6-15-25)24-12-9-18-7-8-20-19(17-18)10-16-26-20;/h7-8,17H,2-6,9-16H2,1H3,(H2,22,23,24);1H
InChIKeyWBJHVAHHLGGASB-UHFFFAOYSA-N
XLogP3.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562933
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111563557
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111562863
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111563130
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111562403
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111562613
ethyl 7-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]heptanoate
CID 111562630
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563987
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111563759
ethyl 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]butanoate
CID 111563790
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111563958

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111563977) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC1)NCCc1ccc2c(c1)CCO2.I.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is WBJHVAHHLGGASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-2-22-21(23-11-3-4-13-25-14-5-6-15-25)24-12-9-18-7-8-20-19(17-18)10-16-26-20;/h7-8,17H,2-6,9-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111563977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).