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

C14H17ClF3IN4O — CID 136926869

IUPAC2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCOc1ncc(C(F)(F)F)cc1Cl)NCC.I
InChIInChI=1S/C14H16ClF3N4O.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;/h1,8-9H,4-7H2,2H3,(H2,19,20,21);1H
InChIKeyZULRZYWTHBIOCV-UHFFFAOYSA-N
MW476.67 g/mol
LogP2.94
Rot. Bonds6

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

2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136926869) has the molecular formula C14H17ClF3IN4O and a molecular weight of 476.67 g/mol. Its IUPAC name is 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136926869
Molecular FormulaC14H17ClF3IN4O
Molecular Weight476.67 g/mol
Exact Mass476.01
IUPAC Name2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCOc1ncc(C(F)(F)F)cc1Cl)NCC.I
InChIInChI=1S/C14H16ClF3N4O.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;/h1,8-9H,4-7H2,2H3,(H2,19,20,21);1H
InChIKeyZULRZYWTHBIOCV-UHFFFAOYSA-N
XLogP2.94
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 52.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111667107
1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 136921991
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
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 136921127
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111819421
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922099
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119138302
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111771267
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119138303

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide (CID 136926869) is 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CCOc1ncc(C(F)(F)F)cc1Cl)NCC.I.
What is the InChIKey of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is ZULRZYWTHBIOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4O.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;/h1,8-9H,4-7H2,2H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide?
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 476.67 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136926869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).