1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide

C18H25IN6O — CID 111378245

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C18H24N6O.HI/c1-5-19-18(20-11-17-23-22-13(3)24(17)4)21-12(2)16-10-14-8-6-7-9-15(14)25-16;/h6-10,12H,5,11H2,1-4H3,(H2,19,20,21);1H
InChIKeyBJJUPNXLRDMMAF-UHFFFAOYSA-N
MW468.34 g/mol
LogP3.30
Rot. Bonds5

About 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide

1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111378245) has the molecular formula C18H25IN6O and a molecular weight of 468.34 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111378245
Molecular FormulaC18H25IN6O
Molecular Weight468.34 g/mol
Exact Mass468.11
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc(C)n1C)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C18H24N6O.HI/c1-5-19-18(20-11-17-23-22-13(3)24(17)4)21-12(2)16-10-14-8-6-7-9-15(14)25-16;/h6-10,12H,5,11H2,1-4H3,(H2,19,20,21);1H
InChIKeyBJJUPNXLRDMMAF-UHFFFAOYSA-N
XLogP3.30
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 119133301
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75468686
1-[1-(2-bromophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111322204
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109403000
1-(1-benzofuran-2-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111694819
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158097
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378176
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204325
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111378253
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
CID 111498874
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111378196

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111378245) is 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nnc(C)n1C)NC(C)c1cc2ccccc2o1.I.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is BJJUPNXLRDMMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.HI/c1-5-19-18(20-11-17-23-22-13(3)24(17)4)21-12(2)16-10-14-8-6-7-9-15(14)25-16;/h6-10,12H,5,11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 468.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111378245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).