1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C21H25F4IN4O2 — CID 111847492

IUPAC1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOCC2)c(F)c1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C21H24F4N4O2.HI/c1-26-20(28-14-16-4-2-3-5-19(16)31-21(23,24)25)27-13-15-6-7-18(17(22)12-15)29-8-10-30-11-9-29;/h2-7,12H,8-11,13-14H2,1H3,(H2,26,27,28);1H
InChIKeyRRDPDKAMESMBGP-UHFFFAOYSA-N
MW568.35 g/mol
LogP4.04
Rot. Bonds6

About 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111847492) has the molecular formula C21H25F4IN4O2 and a molecular weight of 568.35 g/mol. Its IUPAC name is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111847492
Molecular FormulaC21H25F4IN4O2
Molecular Weight568.35 g/mol
Exact Mass568.10
IUPAC Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCOCC2)c(F)c1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C21H24F4N4O2.HI/c1-26-20(28-14-16-4-2-3-5-19(16)31-21(23,24)25)27-13-15-6-7-18(17(22)12-15)29-8-10-30-11-9-29;/h2-7,12H,8-11,13-14H2,1H3,(H2,26,27,28);1H
InChIKeyRRDPDKAMESMBGP-UHFFFAOYSA-N
XLogP4.04
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340640
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847476
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362835
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111313925
1-(2-ethoxyethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111896934
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171648
1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111196791
tert-butyl N-[3-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887483
N-tert-butyl-2-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385428
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111217759

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111847492) is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCOCC2)c(F)c1)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RRDPDKAMESMBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O2.HI/c1-26-20(28-14-16-4-2-3-5-19(16)31-21(23,24)25)27-13-15-6-7-18(17(22)12-15)29-8-10-30-11-9-29;/h2-7,12H,8-11,13-14H2,1H3,(H2,26,27,28);1H.
What are the key properties of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 568.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).