1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

C18H20ClF3N4O2 — CID 111667150

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ncc(C(F)(F)F)cc1Cl)NCc1cccc(OC)c1
InChIInChI=1S/C18H20ClF3N4O2/c1-23-17(26-10-12-4-3-5-14(8-12)27-2)24-6-7-28-16-15(19)9-13(11-25-16)18(20,21)22/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,23,24,26)
InChIKeyGYRZLCNZKIAKKR-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111667150) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111667150
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ncc(C(F)(F)F)cc1Cl)NCc1cccc(OC)c1
InChIInChI=1S/C18H20ClF3N4O2/c1-23-17(26-10-12-4-3-5-14(8-12)27-2)24-6-7-28-16-15(19)9-13(11-25-16)18(20,21)22/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,23,24,26)
InChIKeyGYRZLCNZKIAKKR-UHFFFAOYSA-N
XLogP3.51
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111176422
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111250865
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111771267
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111201841
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871588
1-(3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111222977
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (CID 111667150) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCCOc1ncc(C(F)(F)F)cc1Cl)NCc1cccc(OC)c1.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is GYRZLCNZKIAKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-23-17(26-10-12-4-3-5-14(8-12)27-2)24-6-7-28-16-15(19)9-13(11-25-16)18(20,21)22/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 416.83 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111667150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).