2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H29IN6 — CID 109400756

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCc1ccccn1.I
InChIInChI=1S/C18H28N6.HI/c1-5-16-15(17(6-2)24(4)23-16)13-22-18(19-7-3)21-12-14-10-8-9-11-20-14;/h8-11H,5-7,12-13H2,1-4H3,(H2,19,21,22);1H
InChIKeyHXCKXRFBLVOBTE-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.81
Rot. Bonds7

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 109400756) has the molecular formula C18H29IN6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID109400756
Molecular FormulaC18H29IN6
Molecular Weight456.38 g/mol
Exact Mass456.15
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCc1ccccn1.I
InChIInChI=1S/C18H28N6.HI/c1-5-16-15(17(6-2)24(4)23-16)13-22-18(19-7-3)21-12-14-10-8-9-11-20-14;/h8-11H,5-7,12-13H2,1-4H3,(H2,19,21,22);1H
InChIKeyHXCKXRFBLVOBTE-UHFFFAOYSA-N
XLogP2.81
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.81
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-(pyridin-2-ylmethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111547549
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109401055
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109404086
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 109401495
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 109401750
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402747
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 109401316
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 109402504
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109401444
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine
CID 109402410
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109404230
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109404000

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 109400756) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCc1ccccn1.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is HXCKXRFBLVOBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6.HI/c1-5-16-15(17(6-2)24(4)23-16)13-22-18(19-7-3)21-12-14-10-8-9-11-20-14;/h8-11H,5-7,12-13H2,1-4H3,(H2,19,21,22);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 456.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109400756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).