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

C22H31IN4OS — CID 111563987

IUPAC1-[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
SMILESCCN/C(=N\CCN1CCc2sccc2C1)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C22H30N4OS.HI/c1-2-23-22(24-9-5-17-3-4-20-18(15-17)7-13-27-20)25-10-12-26-11-6-21-19(16-26)8-14-28-21;/h3-4,8,14-15H,2,5-7,9-13,16H2,1H3,(H2,23,24,25);1H
InChIKeyRHJMRNJWASKSRS-UHFFFAOYSA-N
MW526.49 g/mol
LogP3.46
Rot. Bonds7

About 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

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 (PubChem CID 111563987) has the molecular formula C22H31IN4OS and a molecular weight of 526.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID111563987
Molecular FormulaC22H31IN4OS
Molecular Weight526.49 g/mol
Exact Mass526.13
IUPAC Name1-[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
SMILESCCN/C(=N\CCN1CCc2sccc2C1)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C22H30N4OS.HI/c1-2-23-22(24-9-5-17-3-4-20-18(15-17)7-13-27-20)25-10-12-26-11-6-21-19(16-26)8-14-28-21;/h3-4,8,14-15H,2,5-7,9-13,16H2,1H3,(H2,23,24,25);1H
InChIKeyRHJMRNJWASKSRS-UHFFFAOYSA-N
XLogP3.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562933
3-[2-[[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670771
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111563977
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614940
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111532002
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111562863
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896548
3-[[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942138
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111563557
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 75423791
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562861
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111562613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\CCN1CCc2sccc2C1)NCCc1ccc2c(c1)CCO2.I.
What is the InChIKey of 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?
The InChIKey is RHJMRNJWASKSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS.HI/c1-2-23-22(24-9-5-17-3-4-20-18(15-17)7-13-27-20)25-10-12-26-11-6-21-19(16-26)8-14-28-21;/h3-4,8,14-15H,2,5-7,9-13,16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 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?
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 has a molecular weight of 526.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111563987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).