2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine

C17H19Cl3N4O — CID 109464450

IUPAC2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCCc1ccccn1
InChIInChI=1S/C17H19Cl3N4O/c1-21-17(23-7-5-13-4-2-3-6-22-13)24-8-9-25-16-14(19)10-12(18)11-15(16)20/h2-4,6,10-11H,5,7-9H2,1H3,(H2,21,23,24)
InChIKeyPLHSWUAXXGQDHP-UHFFFAOYSA-N
MW401.73 g/mol
LogP3.83
Rot. Bonds7

About 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine

2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine (PubChem CID 109464450) has the molecular formula C17H19Cl3N4O and a molecular weight of 401.73 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
PubChem CID109464450
Molecular FormulaC17H19Cl3N4O
Molecular Weight401.73 g/mol
Exact Mass400.06
IUPAC Name2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCCc1ccccn1
InChIInChI=1S/C17H19Cl3N4O/c1-21-17(23-7-5-13-4-2-3-6-22-13)24-8-9-25-16-14(19)10-12(18)11-15(16)20/h2-4,6,10-11H,5,7-9H2,1H3,(H2,21,23,24)
InChIKeyPLHSWUAXXGQDHP-UHFFFAOYSA-N
XLogP3.83
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[3-(2,4-dichlorophenoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192266
1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191174
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192140
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193756
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192944
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968299
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191406
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111499327
1-(5-methoxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191752
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191405
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194663
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191984

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine (CID 109464450) is 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine is C/N=C(/NCCOc1c(Cl)cc(Cl)cc1Cl)NCCc1ccccn1.
What is the InChIKey of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The InChIKey is PLHSWUAXXGQDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl3N4O/c1-21-17(23-7-5-13-4-2-3-6-22-13)24-8-9-25-16-14(19)10-12(18)11-15(16)20/h2-4,6,10-11H,5,7-9H2,1H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine has a molecular weight of 401.73 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine is sourced from PubChem (CID 109464450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).