2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

C17H28IN7O — CID 111700670

IUPAC2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCCn1cnnc1CC.I
InChIInChI=1S/C17H27N7O.HI/c1-4-15-23-22-13-24(15)11-10-20-17(18-5-2)21-12-14-8-7-9-19-16(14)25-6-3;/h7-9,13H,4-6,10-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyPNXGFTUKLNUAOY-UHFFFAOYSA-N
MW473.36 g/mol
LogP2.01
Rot. Bonds9

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111700670) has the molecular formula C17H28IN7O and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111700670
Molecular FormulaC17H28IN7O
Molecular Weight473.36 g/mol
Exact Mass473.14
IUPAC Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCCn1cnnc1CC.I
InChIInChI=1S/C17H27N7O.HI/c1-4-15-23-22-13-24(15)11-10-20-17(18-5-2)21-12-14-8-7-9-19-16(14)25-6-3;/h7-9,13H,4-6,10-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyPNXGFTUKLNUAOY-UHFFFAOYSA-N
XLogP2.01
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethoxy-3-pyridinyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699406
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111700088
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111699381
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111698799
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111701452
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491239
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-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004612

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (CID 111700670) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCCn1cnnc1CC.I.
What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PNXGFTUKLNUAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O.HI/c1-4-15-23-22-13-24(15)11-10-20-17(18-5-2)21-12-14-8-7-9-19-16(14)25-6-3;/h7-9,13H,4-6,10-12H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111700670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).