1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide

C14H21ClF3IN4O — CID 111667107

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCOc1ncc(C(F)(F)F)cc1Cl.I
InChIInChI=1S/C14H20ClF3N4O.HI/c1-3-5-20-13(19-4-2)21-6-7-23-12-11(15)8-10(9-22-12)14(16,17)18;/h8-9H,3-7H2,1-2H3,(H2,19,20,21);1H
InChIKeyGVQCPYSHHHXPHL-UHFFFAOYSA-N
MW480.70 g/mol
LogP3.72
Rot. Bonds7

About 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide (PubChem CID 111667107) has the molecular formula C14H21ClF3IN4O and a molecular weight of 480.70 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
PubChem CID111667107
Molecular FormulaC14H21ClF3IN4O
Molecular Weight480.70 g/mol
Exact Mass480.04
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\NCC)NCCOc1ncc(C(F)(F)F)cc1Cl.I
InChIInChI=1S/C14H20ClF3N4O.HI/c1-3-5-20-13(19-4-2)21-6-7-23-12-11(15)8-10(9-22-12)14(16,17)18;/h8-9H,3-7H2,1-2H3,(H2,19,20,21);1H
InChIKeyGVQCPYSHHHXPHL-UHFFFAOYSA-N
XLogP3.72
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 53.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111667045
3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
CID 111667142
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136926869
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119138302
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119138303
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109471393
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893789
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111772370
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide (CID 111667107) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide is CCC/N=C(\NCC)NCCOc1ncc(C(F)(F)F)cc1Cl.I.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide?
The InChIKey is GVQCPYSHHHXPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N4O.HI/c1-3-5-20-13(19-4-2)21-6-7-23-12-11(15)8-10(9-22-12)14(16,17)18;/h8-9H,3-7H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide has a molecular weight of 480.70 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111667107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).