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

C18H25IN4OS — CID 75375903

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C18H24N4OS.HI/c1-3-19-18(21-11-17-13(2)22-12-24-17)20-8-6-14-4-5-16-15(10-14)7-9-23-16;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyCECUVVKXMXTAMK-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.30
Rot. Bonds6

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 75375903) has the molecular formula C18H25IN4OS and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID75375903
Molecular FormulaC18H25IN4OS
Molecular Weight472.40 g/mol
Exact Mass472.08
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCCc1ccc2c(c1)CCO2.I
InChIInChI=1S/C18H24N4OS.HI/c1-3-19-18(21-11-17-13(2)22-12-24-17)20-8-6-14-4-5-16-15(10-14)7-9-23-16;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyCECUVVKXMXTAMK-UHFFFAOYSA-N
XLogP3.30
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.30
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

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111649431
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111562405
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111589774
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111563747
2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563393
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111562880
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111563170
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111563764
3-[2-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670184
N-[4-[[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111563113
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(1H-indol-2-ylmethyl)guanidine;hydroiodide
CID 111563589
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111563533

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 75375903) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1scnc1C)NCCc1ccc2c(c1)CCO2.I.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is CECUVVKXMXTAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.HI/c1-3-19-18(21-11-17-13(2)22-12-24-17)20-8-6-14-4-5-16-15(10-14)7-9-23-16;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 472.40 g/mol, XLogP of 3.30, 6 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]-3-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 75375903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).