1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C24H32FIN4O2 — CID 111229696

IUPAC1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.I
InChIInChI=1S/C24H31FN4O2.HI/c1-17-15-29(16-18(2)31-17)23(30)21-8-4-20(5-9-21)14-28-24(26-3)27-13-12-19-6-10-22(25)11-7-19;/h4-11,17-18H,12-16H2,1-3H3,(H2,26,27,28);1H
InChIKeyJBPGYSPAMXNWDN-UHFFFAOYSA-N
MW554.45 g/mol
LogP3.60
Rot. Bonds6

About 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111229696) has the molecular formula C24H32FIN4O2 and a molecular weight of 554.45 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111229696
Molecular FormulaC24H32FIN4O2
Molecular Weight554.45 g/mol
Exact Mass554.16
IUPAC Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.I
InChIInChI=1S/C24H31FN4O2.HI/c1-17-15-29(16-18(2)31-17)23(30)21-8-4-20(5-9-21)14-28-24(26-3)27-13-12-19-6-10-22(25)11-7-19;/h4-11,17-18H,12-16H2,1-3H3,(H2,26,27,28);1H
InChIKeyJBPGYSPAMXNWDN-UHFFFAOYSA-N
XLogP3.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 53.60
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-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199272
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943121
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247798
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853038
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111716972
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957318
1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110990252
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
1-[(2-chlorophenyl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174037
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111229696) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.I.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is JBPGYSPAMXNWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2.HI/c1-17-15-29(16-18(2)31-17)23(30)21-8-4-20(5-9-21)14-28-24(26-3)27-13-12-19-6-10-22(25)11-7-19;/h4-11,17-18H,12-16H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 554.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111229696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).