1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

C21H27F2IN4O — CID 111902422

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(c1ccccc1)N1CCOCC1.I
InChIInChI=1S/C21H26F2N4O.HI/c1-24-21(25-14-17-13-18(22)7-8-19(17)23)26-15-20(16-5-3-2-4-6-16)27-9-11-28-12-10-27;/h2-8,13,20H,9-12,14-15H2,1H3,(H2,24,25,26);1H
InChIKeyDBLQWCGYSKPZAG-UHFFFAOYSA-N
MW516.37 g/mol
LogP3.32
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (PubChem CID 111902422) has the molecular formula C21H27F2IN4O and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
PubChem CID111902422
Molecular FormulaC21H27F2IN4O
Molecular Weight516.37 g/mol
Exact Mass516.12
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1F)NCC(c1ccccc1)N1CCOCC1.I
InChIInChI=1S/C21H26F2N4O.HI/c1-24-21(25-14-17-13-18(22)7-8-19(17)23)26-15-20(16-5-3-2-4-6-16)27-9-11-28-12-10-27;/h2-8,13,20H,9-12,14-15H2,1H3,(H2,24,25,26);1H
InChIKeyDBLQWCGYSKPZAG-UHFFFAOYSA-N
XLogP3.32
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111902135
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111218023
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111359846
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266366
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312338
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312401
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111783938
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111881096
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785338
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111312315

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (CID 111902422) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is C/N=C(/NCc1cc(F)ccc1F)NCC(c1ccccc1)N1CCOCC1.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The InChIKey is DBLQWCGYSKPZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O.HI/c1-24-21(25-14-17-13-18(22)7-8-19(17)23)26-15-20(16-5-3-2-4-6-16)27-9-11-28-12-10-27;/h2-8,13,20H,9-12,14-15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 516.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111902422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).