1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C20H26F2IN3O2 — CID 109461043

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cc(F)ccc1F)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H25F2N3O2.HI/c1-23-20(24-10-9-15-13-16(21)7-8-19(15)22)25-17-5-3-6-18(14-17)27-12-4-11-26-2;/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyFBXVFNXNSYMNHA-UHFFFAOYSA-N
MW505.35 g/mol
LogP4.23
Rot. Bonds9

About 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109461043) has the molecular formula C20H26F2IN3O2 and a molecular weight of 505.35 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
PubChem CID109461043
Molecular FormulaC20H26F2IN3O2
Molecular Weight505.35 g/mol
Exact Mass505.10
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cc(F)ccc1F)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C20H25F2N3O2.HI/c1-23-20(24-10-9-15-13-16(21)7-8-19(15)22)25-17-5-3-6-18(14-17)27-12-4-11-26-2;/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyFBXVFNXNSYMNHA-UHFFFAOYSA-N
XLogP4.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 54.23
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-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460673
1-[2-(3,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462128
2-(4-fluorophenyl)-N-[2-[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109460435
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 109460371
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 109460785
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[(2,3,5,6-tetrafluorophenyl)methyl]guanidine;hydroiodide
CID 109460271
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-3-ylethyl)guanidine;hydroiodide
CID 109460661
1-[3-(4-methoxyphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109462158
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
1-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460797
1-[3-(3-methoxypropoxy)phenyl]-2,3-dimethylguanidine
CID 109462402
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 109462333

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109461043) is 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cc(F)ccc1F)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The InChIKey is FBXVFNXNSYMNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O2.HI/c1-23-20(24-10-9-15-13-16(21)7-8-19(15)22)25-17-5-3-6-18(14-17)27-12-4-11-26-2;/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 505.35 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109461043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).