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

C20H26ClIN6O — CID 111013270

IUPAC1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCCOc1ccc(Cl)cc1C.I
InChIInChI=1S/C20H25ClN6O.HI/c1-3-22-20(24-14-19-26-25-18-7-4-5-11-27(18)19)23-10-6-12-28-17-9-8-16(21)13-15(17)2;/h4-5,7-9,11,13H,3,6,10,12,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyTUKLAEJDKWMQMP-UHFFFAOYSA-N
MW528.83 g/mol
LogP3.83
Rot. Bonds8

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

1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111013270) has the molecular formula C20H26ClIN6O and a molecular weight of 528.83 g/mol. Its IUPAC name is 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111013270
Molecular FormulaC20H26ClIN6O
Molecular Weight528.83 g/mol
Exact Mass528.09
IUPAC Name1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCCCOc1ccc(Cl)cc1C.I
InChIInChI=1S/C20H25ClN6O.HI/c1-3-22-20(24-14-19-26-25-18-7-4-5-11-27(18)19)23-10-6-12-28-17-9-8-16(21)13-15(17)2;/h4-5,7-9,11,13H,3,6,10,12,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyTUKLAEJDKWMQMP-UHFFFAOYSA-N
XLogP3.83
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.83
LogP ≤ 53.83
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-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-naphthalen-1-yloxyethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014590
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-chlorophenyl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015674
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-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111834389
1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015155
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111761862
1-ethyl-3-[3-(2-phenylethoxy)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016392
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111013778
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
4-chloro-N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111014252

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111013270) is 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCCCOc1ccc(Cl)cc1C.I.
What is the InChIKey of 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is TUKLAEJDKWMQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O.HI/c1-3-22-20(24-14-19-26-25-18-7-4-5-11-27(18)19)23-10-6-12-28-17-9-8-16(21)13-15(17)2;/h4-5,7-9,11,13H,3,6,10,12,14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 528.83 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2-methylphenoxy)propyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111013270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).