1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide

C17H29IN6O2 — CID 111491527

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCOC)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C17H28N6O2.HI/c1-5-16-22-20-12-23(16)10-8-18-17(19-9-11-24-4)21-14(3)15-7-6-13(2)25-15;/h6-7,12,14H,5,8-11H2,1-4H3,(H2,18,19,21);1H
InChIKeyXOWPFBGEFDKLBD-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.30
Rot. Bonds9

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111491527) has the molecular formula C17H29IN6O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111491527
Molecular FormulaC17H29IN6O2
Molecular Weight476.36 g/mol
Exact Mass476.14
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\CCOC)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C17H28N6O2.HI/c1-5-16-22-20-12-23(16)10-8-18-17(19-9-11-24-4)21-14(3)15-7-6-13(2)25-15;/h6-7,12,14H,5,8-11H2,1-4H3,(H2,18,19,21);1H
InChIKeyXOWPFBGEFDKLBD-UHFFFAOYSA-N
XLogP2.30
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111517486
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine
CID 111494748
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111698756
1-butan-2-yl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111492000
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
2-butyl-1-[1-(4-ethylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111515631
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
1-[1-(3,4-dichlorophenyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111515730
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494697
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111518304
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111495001

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (CID 111491527) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is CCc1nncn1CCN/C(=N\CCOC)NC(C)c1ccc(C)o1.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XOWPFBGEFDKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.HI/c1-5-16-22-20-12-23(16)10-8-18-17(19-9-11-24-4)21-14(3)15-7-6-13(2)25-15;/h6-7,12,14H,5,8-11H2,1-4H3,(H2,18,19,21);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methoxyethyl)-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111491527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).