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

C15H21ClF3IN4O — CID 111667045

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCOc1ncc(C(F)(F)F)cc1Cl.I
InChIInChI=1S/C15H20ClF3N4O.HI/c1-2-20-14(23-8-10-3-4-10)21-5-6-24-13-12(16)7-11(9-22-13)15(17,18)19;/h7,9-10H,2-6,8H2,1H3,(H2,20,21,23);1H
InChIKeyDITYTAZPGGLHGJ-UHFFFAOYSA-N
MW492.71 g/mol
LogP3.72
Rot. Bonds7

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

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111667045) has the molecular formula C15H21ClF3IN4O and a molecular weight of 492.71 g/mol. Its IUPAC name is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
PubChem CID111667045
Molecular FormulaC15H21ClF3IN4O
Molecular Weight492.71 g/mol
Exact Mass492.04
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NCCOc1ncc(C(F)(F)F)cc1Cl.I
InChIInChI=1S/C15H20ClF3N4O.HI/c1-2-20-14(23-8-10-3-4-10)21-5-6-24-13-12(16)7-11(9-22-13)15(17,18)19;/h7,9-10H,2-6,8H2,1H3,(H2,20,21,23);1H
InChIKeyDITYTAZPGGLHGJ-UHFFFAOYSA-N
XLogP3.72
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
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]-3-ethyl-2-propylguanidine;hydroiodide
CID 111667107
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
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111772370
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119138303
1-[2-(3-bromophenoxy)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111867462
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide
CID 119893760
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111667150
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide (CID 111667045) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CC1)NCCOc1ncc(C(F)(F)F)cc1Cl.I.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is DITYTAZPGGLHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N4O.HI/c1-2-20-14(23-8-10-3-4-10)21-5-6-24-13-12(16)7-11(9-22-13)15(17,18)19;/h7,9-10H,2-6,8H2,1H3,(H2,20,21,23);1H.
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 492.71 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]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111667045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).