1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C16H29IN4 — CID 110969043

IUPAC1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccccn1.I
InChIInChI=1S/C16H28N4.HI/c1-4-6-9-14(5-2)12-19-16(17-3)20-13-15-10-7-8-11-18-15;/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H2,17,19,20);1H
InChIKeyJNGSZZWUEXZUEI-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.58
Rot. Bonds8

About 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110969043) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110969043
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCc1ccccn1.I
InChIInChI=1S/C16H28N4.HI/c1-4-6-9-14(5-2)12-19-16(17-3)20-13-15-10-7-8-11-18-15;/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H2,17,19,20);1H
InChIKeyJNGSZZWUEXZUEI-UHFFFAOYSA-N
XLogP3.58
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2S)-2-ethyl-N-(pyridin-2-ylmethyl)hexan-1-amine
CID 7036530
1-[2-[(3-bromophenyl)methyl]butyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790331
2-methyl-1-octan-2-yl-3-(pyridin-2-ylmethyl)guanidine
CID 111212533
1-(2-ethylhexyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111128009
1-(2-ethylhexyl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111128172
1-butan-2-yl-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110944608
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968267
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967645
1-(2-ethylhexyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111127734
1-(2-ethylhexyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111127552
1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971022
1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111127882

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110969043) is 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCc1ccccn1.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is JNGSZZWUEXZUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-4-6-9-14(5-2)12-19-16(17-3)20-13-15-10-7-8-11-18-15;/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H2,17,19,20);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110969043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).