1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C20H26F2IN3O — CID 109418479

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ccc(F)cc1F.I
InChIInChI=1S/C20H25F2N3O.HI/c1-3-23-19(24-12-11-15-9-10-17(21)13-18(15)22)25-14-20(2,26)16-7-5-4-6-8-16;/h4-10,13,26H,3,11-12,14H2,1-2H3,(H2,23,24,25);1H
InChIKeyIDHDWTWBSKVXFW-UHFFFAOYSA-N
MW489.35 g/mol
LogP3.59
Rot. Bonds7

About 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109418479) has the molecular formula C20H26F2IN3O and a molecular weight of 489.35 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109418479
Molecular FormulaC20H26F2IN3O
Molecular Weight489.35 g/mol
Exact Mass489.11
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ccc(F)cc1F.I
InChIInChI=1S/C20H25F2N3O.HI/c1-3-23-19(24-12-11-15-9-10-17(21)13-18(15)22)25-14-20(2,26)16-7-5-4-6-8-16;/h4-10,13,26H,3,11-12,14H2,1-2H3,(H2,23,24,25);1H
InChIKeyIDHDWTWBSKVXFW-UHFFFAOYSA-N
XLogP3.59
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418477
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417078
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 111782038
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 109417915
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109417095
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109418087
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418370

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109418479) is 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCc1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is IDHDWTWBSKVXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O.HI/c1-3-23-19(24-12-11-15-9-10-17(21)13-18(15)22)25-14-20(2,26)16-7-5-4-6-8-16;/h4-10,13,26H,3,11-12,14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 489.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).