2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

C22H25F3N4O2 — CID 109495733

IUPAC2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H25F3N4O2/c1-2-26-22(27-10-9-15-12-28-19-8-5-16(23)11-18(15)19)29-13-20(30)14-3-6-17(7-4-14)31-21(24)25/h3-8,11-12,20-21,28,30H,2,9-10,13H2,1H3,(H2,26,27,29)
InChIKeyLEPZGXHDOSBGAK-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.74
Rot. Bonds9

About 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (PubChem CID 109495733) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
PubChem CID109495733
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C22H25F3N4O2/c1-2-26-22(27-10-9-15-12-28-19-8-5-16(23)11-18(15)19)29-13-20(30)14-3-6-17(7-4-14)31-21(24)25/h3-8,11-12,20-21,28,30H,2,9-10,13H2,1H3,(H2,26,27,29)
InChIKeyLEPZGXHDOSBGAK-UHFFFAOYSA-N
XLogP3.74
TPSA81.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.74
H-Bond Donors ≤ 54
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-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111973052
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111788275
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 109495174
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111972304
2-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111972446
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109494943
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972581
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493605

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (CID 109495733) is 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is LEPZGXHDOSBGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-2-26-22(27-10-9-15-12-28-19-8-5-16(23)11-18(15)19)29-13-20(30)14-3-6-17(7-4-14)31-21(24)25/h3-8,11-12,20-21,28,30H,2,9-10,13H2,1H3,(H2,26,27,29).
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 434.46 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 109495733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).