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

C18H23IN6O — CID 111014682

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1nnc2ccccn12.I
InChIInChI=1S/C18H22N6O.HI/c1-14-6-8-15(9-7-14)25-12-10-20-18(19-2)21-13-17-23-22-16-5-3-4-11-24(16)17;/h3-9,11H,10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyLRCXQDUGARESGV-UHFFFAOYSA-N
MW466.33 g/mol
LogP2.40
Rot. Bonds6

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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014682) has the molecular formula C18H23IN6O and a molecular weight of 466.33 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111014682
Molecular FormulaC18H23IN6O
Molecular Weight466.33 g/mol
Exact Mass466.10
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1nnc2ccccn12.I
InChIInChI=1S/C18H22N6O.HI/c1-14-6-8-15(9-7-14)25-12-10-20-18(19-2)21-13-17-23-22-16-5-3-4-11-24(16)17;/h3-9,11H,10,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyLRCXQDUGARESGV-UHFFFAOYSA-N
XLogP2.40
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.40
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

2-methyl-1-(3-phenoxypropyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015028
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111014400
1-[2-(3,4-difluorophenoxy)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111834440
1-[(4-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014902
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014887
1-(4-ethoxybutyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013968
2-methyl-1-[(4-phenoxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014516
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015680
1-(4,4-dimethylpentyl)-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111638021
1-benzyl-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 110954264
2-methyl-1-nonyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015915
1-[2-(4-methoxyphenoxy)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111787828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014682) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1nnc2ccccn12.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is LRCXQDUGARESGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O.HI/c1-14-6-8-15(9-7-14)25-12-10-20-18(19-2)21-13-17-23-22-16-5-3-4-11-24(16)17;/h3-9,11H,10,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 466.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).