1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

C22H30FN3O2 — CID 109493605

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ccccc1F
InChIInChI=1S/C22H30FN3O2/c1-4-24-22(25-14-13-17-7-5-6-8-20(17)23)26-15-21(27)18-9-11-19(12-10-18)28-16(2)3/h5-12,16,21,27H,4,13-15H2,1-3H3,(H2,24,25,26)
InChIKeyFEKWKABJQIWEDJ-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.44
Rot. Bonds9

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109493605) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109493605
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ccccc1F
InChIInChI=1S/C22H30FN3O2/c1-4-24-22(25-14-13-17-7-5-6-8-20(17)23)26-15-21(27)18-9-11-19(12-10-18)28-16(2)3/h5-12,16,21,27H,4,13-15H2,1-3H3,(H2,24,25,26)
InChIKeyFEKWKABJQIWEDJ-UHFFFAOYSA-N
XLogP3.44
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.44
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'}

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Related Compounds

1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 109493579
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111757330
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109493571
2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 109493747
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109493733
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 109493831
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494318
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493997
N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109493408

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (CID 109493605) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is FEKWKABJQIWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-4-24-22(25-14-13-17-7-5-6-8-20(17)23)26-15-21(27)18-9-11-19(12-10-18)28-16(2)3/h5-12,16,21,27H,4,13-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 387.50 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109493605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).