1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide

C17H37IN4 — CID 111781367

IUPAC1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCC1CCN(CC)CC1.I
InChIInChI=1S/C17H36N4.HI/c1-4-6-7-8-12-19-17(18-3)20-13-9-16-10-14-21(5-2)15-11-16;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyINKMMIKTRNNGEO-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.47
Rot. Bonds9

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111781367) has the molecular formula C17H37IN4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111781367
Molecular FormulaC17H37IN4
Molecular Weight424.42 g/mol
Exact Mass424.21
IUPAC Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCC1CCN(CC)CC1.I
InChIInChI=1S/C17H36N4.HI/c1-4-6-7-8-12-19-17(18-3)20-13-9-16-10-14-21(5-2)15-11-16;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyINKMMIKTRNNGEO-UHFFFAOYSA-N
XLogP3.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111779329
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780310
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-butyl-3-(2-cyclohexylethyl)-2-methylguanidine
CID 111151166
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111783830
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111785300
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111786266
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111784276

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111781367) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCCC1CCN(CC)CC1.I.
What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is INKMMIKTRNNGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4.HI/c1-4-6-7-8-12-19-17(18-3)20-13-9-16-10-14-21(5-2)15-11-16;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 424.42 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111781367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).