2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H29IN6O3 — CID 111767438

IUPAC2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nnc2ccccn12)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H28N6O3.HI/c1-22-21(23-10-7-9-19-26-25-18-8-5-6-11-27(18)19)24-14-15-12-16(28-2)20(30-4)17(13-15)29-3;/h5-6,8,11-13H,7,9-10,14H2,1-4H3,(H2,22,23,24);1H
InChIKeyLACFEZVHEKAZCN-UHFFFAOYSA-N
MW540.41 g/mol
LogP2.67
Rot. Bonds9

About 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111767438) has the molecular formula C21H29IN6O3 and a molecular weight of 540.41 g/mol. Its IUPAC name is 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111767438
Molecular FormulaC21H29IN6O3
Molecular Weight540.41 g/mol
Exact Mass540.13
IUPAC Name2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nnc2ccccn12)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H28N6O3.HI/c1-22-21(23-10-7-9-19-26-25-18-8-5-6-11-27(18)19)24-14-15-12-16(28-2)20(30-4)17(13-15)29-3;/h5-6,8,11-13H,7,9-10,14H2,1-4H3,(H2,22,23,24);1H
InChIKeyLACFEZVHEKAZCN-UHFFFAOYSA-N
XLogP2.67
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-phenylethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760776
3,4,5-trimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 45496104
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111764697
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015254
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111767825
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111764603
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111769039
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 109428934
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111016574
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377187

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111767438) is 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCCc1nnc2ccccn12)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LACFEZVHEKAZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3.HI/c1-22-21(23-10-7-9-19-26-25-18-8-5-6-11-27(18)19)24-14-15-12-16(28-2)20(30-4)17(13-15)29-3;/h5-6,8,11-13H,7,9-10,14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 540.41 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111767438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).