1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C24H34FIN4O2 — CID 111312753

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-18-4-9-23(30-3)20(16-18)10-11-27-24(26-2)28-17-22(29-12-14-31-15-13-29)19-5-7-21(25)8-6-19;/h4-9,16,22H,10-15,17H2,1-3H3,(H2,26,27,28);1H
InChIKeyIRYJTFIOMVYOEA-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.54
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111312753) has the molecular formula C24H34FIN4O2 and a molecular weight of 556.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111312753
Molecular FormulaC24H34FIN4O2
Molecular Weight556.46 g/mol
Exact Mass556.17
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(C)ccc1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-18-4-9-23(30-3)20(16-18)10-11-27-24(26-2)28-17-22(29-12-14-31-15-13-29)19-5-7-21(25)8-6-19;/h4-9,16,22H,10-15,17H2,1-3H3,(H2,26,27,28);1H
InChIKeyIRYJTFIOMVYOEA-UHFFFAOYSA-N
XLogP3.54
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 53.54
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-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
1-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111310040
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
CID 111311782
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111313016
1-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312338
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111034986
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111312593
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111839679
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111312897
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111312753) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cc(C)ccc1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is IRYJTFIOMVYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-18-4-9-23(30-3)20(16-18)10-11-27-24(26-2)28-17-22(29-12-14-31-15-13-29)19-5-7-21(25)8-6-19;/h4-9,16,22H,10-15,17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111312753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).