1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H27IN6 — CID 111782039

IUPAC1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1ccccn1.I
InChIInChI=1S/C17H26N6.HI/c1-5-18-17(20-11-9-15-8-6-7-10-19-15)21-12-16-13(2)22-23(4)14(16)3;/h6-8,10H,5,9,11-12H2,1-4H3,(H2,18,20,21);1H
InChIKeyNGGLXNZDUGEPII-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.35
Rot. Bonds6

About 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111782039) has the molecular formula C17H27IN6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111782039
Molecular FormulaC17H27IN6
Molecular Weight442.35 g/mol
Exact Mass442.13
IUPAC Name1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1ccccn1.I
InChIInChI=1S/C17H26N6.HI/c1-5-18-17(20-11-9-15-8-6-7-10-19-15)21-12-16-13(2)22-23(4)14(16)3;/h6-8,10H,5,9,11-12H2,1-4H3,(H2,18,20,21);1H
InChIKeyNGGLXNZDUGEPII-UHFFFAOYSA-N
XLogP2.35
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.35
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-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191377
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
2-[(2,6-difluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 75496465
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950679
1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952075
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 109407202
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952513
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111782039) is 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1ccccn1.I.
What is the InChIKey of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NGGLXNZDUGEPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.HI/c1-5-18-17(20-11-9-15-8-6-7-10-19-15)21-12-16-13(2)22-23(4)14(16)3;/h6-8,10H,5,9,11-12H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111782039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).