1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

C25H36FIN4O2 — CID 111306885

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C25H35FN4O2.HI/c1-27-25(30(3)19-20-7-9-22(26)10-8-20)28-18-21-5-4-6-24(17-21)32-16-13-29(2)23-11-14-31-15-12-23;/h4-10,17,23H,11-16,18-19H2,1-3H3,(H,27,28);1H
InChIKeyCUKHQJRLGGLJLF-UHFFFAOYSA-N
MW570.49 g/mol
LogP4.14
Rot. Bonds9

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111306885) has the molecular formula C25H36FIN4O2 and a molecular weight of 570.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
PubChem CID111306885
Molecular FormulaC25H36FIN4O2
Molecular Weight570.49 g/mol
Exact Mass570.19
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C25H35FN4O2.HI/c1-27-25(30(3)19-20-7-9-22(26)10-8-20)28-18-21-5-4-6-24(17-21)32-16-13-29(2)23-11-14-31-15-12-23;/h4-10,17,23H,11-16,18-19H2,1-3H3,(H,27,28);1H
InChIKeyCUKHQJRLGGLJLF-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
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

1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382384
3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286314
1-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982432
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474015
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360008
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111876667
N-ethyl-2-[3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111307153
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584484
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111609539
2-amino-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]acetamide
CID 119875630

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (CID 111306885) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CUKHQJRLGGLJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O2.HI/c1-27-25(30(3)19-20-7-9-22(26)10-8-20)28-18-21-5-4-6-24(17-21)32-16-13-29(2)23-11-14-31-15-12-23;/h4-10,17,23H,11-16,18-19H2,1-3H3,(H,27,28);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 570.49 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111306885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).