1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide

C14H23IN6O — CID 111491239

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCn1cnnc1CC.I
InChIInChI=1S/C14H22N6O.HI/c1-3-13-19-18-11-20(13)8-7-16-14(15-4-2)17-10-12-6-5-9-21-12;/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,15,16,17);1H
InChIKeyDDNSYBOHRUFDQL-UHFFFAOYSA-N
MW418.28 g/mol
LogP1.81
Rot. Bonds7

About 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111491239) has the molecular formula C14H23IN6O and a molecular weight of 418.28 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111491239
Molecular FormulaC14H23IN6O
Molecular Weight418.28 g/mol
Exact Mass418.10
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccco1)NCCn1cnnc1CC.I
InChIInChI=1S/C14H22N6O.HI/c1-3-13-19-18-11-20(13)8-7-16-14(15-4-2)17-10-12-6-5-9-21-12;/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,15,16,17);1H
InChIKeyDDNSYBOHRUFDQL-UHFFFAOYSA-N
XLogP1.81
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 51.81
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-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111493821
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111700023
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111514915
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111699542
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699381
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111698799

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 111491239) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccco1)NCCn1cnnc1CC.I.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DDNSYBOHRUFDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O.HI/c1-3-13-19-18-11-20(13)8-7-16-14(15-4-2)17-10-12-6-5-9-21-12;/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 418.28 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111491239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).