1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H23F3IN3O2 — CID 109474662

IUPAC1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCC(F)(F)F.I
InChIInChI=1S/C15H22F3N3O2.HI/c1-3-19-14(20-8-7-15(16,17)18)21-10-13(22)11-5-4-6-12(9-11)23-2;/h4-6,9,13,22H,3,7-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeySFCHQBNDJCYTPG-UHFFFAOYSA-N
MW461.27 g/mol
LogP2.85
Rot. Bonds7

About 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474662) has the molecular formula C15H23F3IN3O2 and a molecular weight of 461.27 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474662
Molecular FormulaC15H23F3IN3O2
Molecular Weight461.27 g/mol
Exact Mass461.08
IUPAC Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCC(F)(F)F.I
InChIInChI=1S/C15H22F3N3O2.HI/c1-3-19-14(20-8-7-15(16,17)18)21-10-13(22)11-5-4-6-12(9-11)23-2;/h4-6,9,13,22H,3,7-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeySFCHQBNDJCYTPG-UHFFFAOYSA-N
XLogP2.85
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 52.85
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-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999088
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111989482
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111762679
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491423
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 109491751
1-cyclopentyl-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111759520
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111987920
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111983352
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764921

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474662) is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SFCHQBNDJCYTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2.HI/c1-3-19-14(20-8-7-15(16,17)18)21-10-13(22)11-5-4-6-12(9-11)23-2;/h4-6,9,13,22H,3,7-8,10H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 461.27 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).