1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C22H25IN6O — CID 111014590

IUPAC1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCOc1cccc2ccccc12.I
InChIInChI=1S/C22H24N6O.HI/c1-2-23-22(25-16-21-27-26-20-12-5-6-14-28(20)21)24-13-15-29-19-11-7-9-17-8-3-4-10-18(17)19;/h3-12,14H,2,13,15-16H2,1H3,(H2,23,24,25);1H
InChIKeyKZCJXJGCHCGDTF-UHFFFAOYSA-N
MW516.39 g/mol
LogP3.63
Rot. Bonds7

About 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014590) has the molecular formula C22H25IN6O and a molecular weight of 516.39 g/mol. Its IUPAC name is 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111014590
Molecular FormulaC22H25IN6O
Molecular Weight516.39 g/mol
Exact Mass516.11
IUPAC Name1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCOc1cccc2ccccc12.I
InChIInChI=1S/C22H24N6O.HI/c1-2-23-22(25-16-21-27-26-20-12-5-6-14-28(20)21)24-13-15-29-19-11-7-9-17-8-3-4-10-18(17)19;/h3-12,14H,2,13,15-16H2,1H3,(H2,23,24,25);1H
InChIKeyKZCJXJGCHCGDTF-UHFFFAOYSA-N
XLogP3.63
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(2-propan-2-ylphenoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111560831
1-ethyl-3-(2-naphthalen-1-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014011
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464403
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015155
1-ethyl-3-(2-pyridin-3-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111834358
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111707164
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013270
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016424
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194
1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111834389
1-ethyl-3-[3-(2-phenylethoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016392

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014590) is 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCOc1cccc2ccccc12.I.
What is the InChIKey of 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is KZCJXJGCHCGDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O.HI/c1-2-23-22(25-16-21-27-26-20-12-5-6-14-28(20)21)24-13-15-29-19-11-7-9-17-8-3-4-10-18(17)19;/h3-12,14H,2,13,15-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(2-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 516.39 g/mol, XLogP of 3.63, 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-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).