1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine

C19H24F3N3O3 — CID 111366493

IUPAC1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)c1ccc(C)o1
InChIInChI=1S/C19H24F3N3O3/c1-4-23-18(25-13(3)17-10-5-12(2)27-17)24-11-16(26)14-6-8-15(9-7-14)28-19(20,21)22/h5-10,13,16,26H,4,11H2,1-3H3,(H2,23,24,25)
InChIKeyYYISINKSSWDGTB-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.84
Rot. Bonds7

About 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine

1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine (PubChem CID 111366493) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
PubChem CID111366493
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Name1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)c1ccc(C)o1
InChIInChI=1S/C19H24F3N3O3/c1-4-23-18(25-13(3)17-10-5-12(2)27-17)24-11-16(26)14-6-8-15(9-7-14)28-19(20,21)22/h5-10,13,16,26H,4,11H2,1-3H3,(H2,23,24,25)
InChIKeyYYISINKSSWDGTB-UHFFFAOYSA-N
XLogP3.84
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine
CID 111125123
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237399
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110998758
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179113
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
N-[(5-methylfuran-2-yl)-[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 116628607
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111499651
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111322218
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110937943
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111378401

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine (CID 111366493) is 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)c1ccc(C)o1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine?
The InChIKey is YYISINKSSWDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c1-4-23-18(25-13(3)17-10-5-12(2)27-17)24-11-16(26)14-6-8-15(9-7-14)28-19(20,21)22/h5-10,13,16,26H,4,11H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine?
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine has a molecular weight of 399.41 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine is sourced from PubChem (CID 111366493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).