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

C16H24F3N3O3 — CID 111237399

IUPAC1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)COC
InChIInChI=1S/C16H24F3N3O3/c1-4-20-15(22-11(2)10-24-3)21-9-14(23)12-5-7-13(8-6-12)25-16(17,18)19/h5-8,11,14,23H,4,9-10H2,1-3H3,(H2,20,21,22)
InChIKeyHCODYXAXSJIYNB-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.21
Rot. Bonds8

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

1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111237399) has the molecular formula C16H24F3N3O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111237399
Molecular FormulaC16H24F3N3O3
Molecular Weight363.38 g/mol
Exact Mass363.18
IUPAC Name1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)COC
InChIInChI=1S/C16H24F3N3O3/c1-4-20-15(22-11(2)10-24-3)21-9-14(23)12-5-7-13(8-6-12)25-16(17,18)19/h5-8,11,14,23H,4,9-10H2,1-3H3,(H2,20,21,22)
InChIKeyHCODYXAXSJIYNB-UHFFFAOYSA-N
XLogP2.21
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.21
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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110998758
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111366493
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179113
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94744564
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111513098
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236169
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111545433

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine (CID 111237399) is 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)COC.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is HCODYXAXSJIYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O3/c1-4-20-15(22-11(2)10-24-3)21-9-14(23)12-5-7-13(8-6-12)25-16(17,18)19/h5-8,11,14,23H,4,9-10H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine?
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 363.38 g/mol, XLogP of 2.21, 8 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-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111237399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).