1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C16H25F3IN3O2 — CID 111179113

IUPAC1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC(O)c1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C16H24F3N3O2.HI/c1-4-20-15(21-9-11(2)3)22-10-14(23)12-5-7-13(8-6-12)24-16(17,18)19;/h5-8,11,14,23H,4,9-10H2,1-3H3,(H2,20,21,22);1H
InChIKeyYUYVSRCGEOFORR-UHFFFAOYSA-N
MW475.29 g/mol
LogP3.45
Rot. Bonds7

About 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179113) has the molecular formula C16H25F3IN3O2 and a molecular weight of 475.29 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179113
Molecular FormulaC16H25F3IN3O2
Molecular Weight475.29 g/mol
Exact Mass475.09
IUPAC Name1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC(O)c1ccc(OC(F)(F)F)cc1.I
InChIInChI=1S/C16H24F3N3O2.HI/c1-4-20-15(21-9-11(2)3)22-10-14(23)12-5-7-13(8-6-12)24-16(17,18)19;/h5-8,11,14,23H,4,9-10H2,1-3H3,(H2,20,21,22);1H
InChIKeyYUYVSRCGEOFORR-UHFFFAOYSA-N
XLogP3.45
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine
CID 111125123
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110937943
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251300
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237399
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111366493
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110998758
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 109494947
1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180750
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-(2,2-difluoroethyl)-3-ethylguanidine
CID 109493067

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111179113) is 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCC(O)c1ccc(OC(F)(F)F)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is YUYVSRCGEOFORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2.HI/c1-4-20-15(21-9-11(2)3)22-10-14(23)12-5-7-13(8-6-12)24-16(17,18)19;/h5-8,11,14,23H,4,9-10H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 475.29 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).