2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide

C18H25F2IN6 — CID 119159003

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC1CCc2nnc(C)n2C1.I
InChIInChI=1S/C18H24F2N6.HI/c1-3-21-18(23-10-14-8-15(19)5-6-16(14)20)22-9-13-4-7-17-25-24-12(2)26(17)11-13;/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyOIOWTWLQQCHAOL-UHFFFAOYSA-N
MW490.34 g/mol
LogP2.80
Rot. Bonds5

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide (PubChem CID 119159003) has the molecular formula C18H25F2IN6 and a molecular weight of 490.34 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
PubChem CID119159003
Molecular FormulaC18H25F2IN6
Molecular Weight490.34 g/mol
Exact Mass490.12
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC1CCc2nnc(C)n2C1.I
InChIInChI=1S/C18H24F2N6.HI/c1-3-21-18(23-10-14-8-15(19)5-6-16(14)20)22-9-13-4-7-17-25-24-12(2)26(17)11-13;/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyOIOWTWLQQCHAOL-UHFFFAOYSA-N
XLogP2.80
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-2-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 119159010
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111903072
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111903073
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111902762
1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158201
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111902283
1-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119158957
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
CID 119157922
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
2-[(2,5-difluorophenyl)methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111901713
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111197827
4-(4-fluorophenyl)-N'-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119157842

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide (CID 119159003) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)NCC1CCc2nnc(C)n2C1.I.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?
The InChIKey is OIOWTWLQQCHAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6.HI/c1-3-21-18(23-10-14-8-15(19)5-6-16(14)20)22-9-13-4-7-17-25-24-12(2)26(17)11-13;/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide has a molecular weight of 490.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119159003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).