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

C16H26IN7O — CID 111014738

IUPAC1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1CN(C)CCO1.I
InChIInChI=1S/C16H25N7O.HI/c1-3-17-16(18-10-13-12-22(2)8-9-24-13)19-11-15-21-20-14-6-4-5-7-23(14)15;/h4-7,13H,3,8-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyRSDWCIUERYNJJV-UHFFFAOYSA-N
MW459.34 g/mol
LogP0.73
Rot. Bonds5

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

1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014738) has the molecular formula C16H26IN7O and a molecular weight of 459.34 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111014738
Molecular FormulaC16H26IN7O
Molecular Weight459.34 g/mol
Exact Mass459.12
IUPAC Name1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC1CN(C)CCO1.I
InChIInChI=1S/C16H25N7O.HI/c1-3-17-16(18-10-13-12-22(2)8-9-24-13)19-11-15-21-20-14-6-4-5-7-23(14)15;/h4-7,13H,3,8-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyRSDWCIUERYNJJV-UHFFFAOYSA-N
XLogP0.73
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 50.73
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-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015420
1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014139
1-ethyl-3-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111966013
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013752
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013751
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-ethyl-2-(oxolan-2-ylmethyl)-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111136494
1-(2-cyclohexylethyl)-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014525
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-ethyl-3-(2-methyl-2-phenylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014498
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847716
1-ethyl-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013308

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014738) is 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2ccccn12)NCC1CN(C)CCO1.I.
What is the InChIKey of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is RSDWCIUERYNJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O.HI/c1-3-17-16(18-10-13-12-22(2)8-9-24-13)19-11-15-21-20-14-6-4-5-7-23(14)15;/h4-7,13H,3,8-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).