1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C19H26F3N5O2 — CID 111182494

IUPAC1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C19H26F3N5O2/c1-4-23-17(26-13-14-5-7-15(29-3)8-6-14)25-10-9-18(28,19(20,21)22)16-24-11-12-27(16)2/h5-8,11-12,28H,4,9-10,13H2,1-3H3,(H2,23,25,26)
InChIKeyTZUCRGXGBIGDLV-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.32
Rot. Bonds8

About 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111182494) has the molecular formula C19H26F3N5O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111182494
Molecular FormulaC19H26F3N5O2
Molecular Weight413.44 g/mol
Exact Mass413.20
IUPAC Name1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C19H26F3N5O2/c1-4-23-17(26-13-14-5-7-15(29-3)8-6-14)25-10-9-18(28,19(20,21)22)16-24-11-12-27(16)2/h5-8,11-12,28H,4,9-10,13H2,1-3H3,(H2,23,25,26)
InChIKeyTZUCRGXGBIGDLV-UHFFFAOYSA-N
XLogP2.32
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111998929
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111999908
1-ethyl-2-(2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111179322
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111273007
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111986920
2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046706
1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111135029
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111197439
1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110927089
1-ethyl-3-(2-phenylmethoxyethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111990937
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111989472
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111988152

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111182494) is 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is TZUCRGXGBIGDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O2/c1-4-23-17(26-13-14-5-7-15(29-3)8-6-14)25-10-9-18(28,19(20,21)22)16-24-11-12-27(16)2/h5-8,11-12,28H,4,9-10,13H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 413.44 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111182494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).