1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H27IN6 — CID 111849694

IUPAC1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCc1cccc(C)n1.I
InChIInChI=1S/C21H26N6.HI/c1-3-22-21(24-15-20-11-6-8-17(2)26-20)23-14-18-9-4-5-10-19(18)16-27-13-7-12-25-27;/h4-13H,3,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyAMBRNCHQWWSEDV-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.51
Rot. Bonds7

About 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111849694) has the molecular formula C21H27IN6 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111849694
Molecular FormulaC21H27IN6
Molecular Weight490.39 g/mol
Exact Mass490.13
IUPAC Name1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCc1cccc(C)n1.I
InChIInChI=1S/C21H26N6.HI/c1-3-22-21(24-15-20-11-6-8-17(2)26-20)23-14-18-9-4-5-10-19(18)16-27-13-7-12-25-27;/h4-13H,3,14-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyAMBRNCHQWWSEDV-UHFFFAOYSA-N
XLogP3.51
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.51
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-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849695
1-ethyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851038
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111175645
1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111851948
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906373
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016227
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111580566
1-(1-benzofuran-2-ylmethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850980
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125273
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851774

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111849694) is 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCc1cccc(C)n1.I.
What is the InChIKey of 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AMBRNCHQWWSEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6.HI/c1-3-22-21(24-15-20-11-6-8-17(2)26-20)23-14-18-9-4-5-10-19(18)16-27-13-7-12-25-27;/h4-13H,3,14-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(6-methyl-2-pyridinyl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111849694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).