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

C21H28IN7O — CID 111014514

IUPAC1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1nnc2ccccn12.I
InChIInChI=1S/C21H27N7O.HI/c1-2-22-21(24-16-20-26-25-19-9-5-6-10-28(19)20)23-15-17-7-3-4-8-18(17)27-11-13-29-14-12-27;/h3-10H,2,11-16H2,1H3,(H2,22,23,24);1H
InChIKeyJSDNFYLUECYVEP-UHFFFAOYSA-N
MW521.41 g/mol
LogP2.44
Rot. Bonds6

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

1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014514) has the molecular formula C21H28IN7O and a molecular weight of 521.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
PubChem CID111014514
Molecular FormulaC21H28IN7O
Molecular Weight521.41 g/mol
Exact Mass521.14
IUPAC Name1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1nnc2ccccn12.I
InChIInChI=1S/C21H27N7O.HI/c1-2-22-21(24-16-20-26-25-19-9-5-6-10-28(19)20)23-15-17-7-3-4-8-18(17)27-11-13-29-14-12-27;/h3-10H,2,11-16H2,1H3,(H2,22,23,24);1H
InChIKeyJSDNFYLUECYVEP-UHFFFAOYSA-N
XLogP2.44
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 52.44
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-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015751
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016227
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111954862
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
1-ethyl-3-(3-methylbutyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110977888
1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111151495
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013499
1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111789007
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111216368
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014330

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014514) is 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1nnc2ccccn12.I.
What is the InChIKey of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is JSDNFYLUECYVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.HI/c1-2-22-21(24-16-20-26-25-19-9-5-6-10-28(19)20)23-15-17-7-3-4-8-18(17)27-11-13-29-14-12-27;/h3-10H,2,11-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).