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

C15H21ClF3IN4O — CID 111771267

IUPAC1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ncc(C(F)(F)F)cc1Cl)NC1CCCC1.I
InChIInChI=1S/C15H20ClF3N4O.HI/c1-20-14(23-11-4-2-3-5-11)21-6-7-24-13-12(16)8-10(9-22-13)15(17,18)19;/h8-9,11H,2-7H2,1H3,(H2,20,21,23);1H
InChIKeyWXZVPALKIKNVHY-UHFFFAOYSA-N
MW492.71 g/mol
LogP3.86
Rot. Bonds5

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

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (PubChem CID 111771267) 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]-3-cyclopentyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
PubChem CID111771267
Molecular FormulaC15H21ClF3IN4O
Molecular Weight492.71 g/mol
Exact Mass492.04
IUPAC Name1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ncc(C(F)(F)F)cc1Cl)NC1CCCC1.I
InChIInChI=1S/C15H20ClF3N4O.HI/c1-20-14(23-11-4-2-3-5-11)21-6-7-24-13-12(16)8-10(9-22-13)15(17,18)19;/h8-9,11H,2-7H2,1H3,(H2,20,21,23);1H
InChIKeyWXZVPALKIKNVHY-UHFFFAOYSA-N
XLogP3.86
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 53.86
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-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111772370
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111667045
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119138303
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111667107
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111667150
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119893774
1-cyclopentyl-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990204
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine
CID 109440547
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide
CID 119893760
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119893759
1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 86779149
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (CID 111771267) is 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ncc(C(F)(F)F)cc1Cl)NC1CCCC1.I.
What is the InChIKey of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The InChIKey is WXZVPALKIKNVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N4O.HI/c1-20-14(23-11-4-2-3-5-11)21-6-7-24-13-12(16)8-10(9-22-13)15(17,18)19;/h8-9,11H,2-7H2,1H3,(H2,20,21,23);1H.
What are the key properties of 1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide has a molecular weight of 492.71 g/mol, XLogP of 3.86, 5 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-cyclopentyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111771267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).