2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C18H30F2IN3O2 — CID 111768714

IUPAC2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(F)cc1F)NCCCOCCOC.I
InChIInChI=1S/C18H29F2N3O2.HI/c1-4-21-18(22-8-5-9-25-11-10-24-3)23-13-14(2)16-7-6-15(19)12-17(16)20;/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyZNSJVLKOMZRRRW-UHFFFAOYSA-N
MW485.36 g/mol
LogP3.29
Rot. Bonds11

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

2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111768714) has the molecular formula C18H30F2IN3O2 and a molecular weight of 485.36 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111768714
Molecular FormulaC18H30F2IN3O2
Molecular Weight485.36 g/mol
Exact Mass485.14
IUPAC Name2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(F)cc1F)NCCCOCCOC.I
InChIInChI=1S/C18H29F2N3O2.HI/c1-4-21-18(22-8-5-9-25-11-10-24-3)23-13-14(2)16-7-6-15(19)12-17(16)20;/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H2,21,22,23);1H
InChIKeyZNSJVLKOMZRRRW-UHFFFAOYSA-N
XLogP3.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111678155
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
1-cyclopropyl-2-[2-(2,4-difluorophenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111759446
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406509
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404306
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenoxypropyl)guanidine
CID 111788822
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
2-(2,2-diphenylethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111356952
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679403
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111833623
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797905

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111768714) is 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccc(F)cc1F)NCCCOCCOC.I.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ZNSJVLKOMZRRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O2.HI/c1-4-21-18(22-8-5-9-25-11-10-24-3)23-13-14(2)16-7-6-15(19)12-17(16)20;/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 485.36 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111768714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).