2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C22H30FIN4O — CID 111028105

IUPAC2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(c2ccc(F)cc2)N2CCOCC2)c1.I
InChIInChI=1S/C22H29FN4O.HI/c1-16(2)18-4-3-5-20(14-18)26-22(24)25-15-21(27-10-12-28-13-11-27)17-6-8-19(23)9-7-17;/h3-9,14,16,21H,10-13,15H2,1-2H3,(H3,24,25,26);1H
InChIKeyRLIZRTZXUKBUOL-UHFFFAOYSA-N
MW512.41 g/mol
LogP4.37
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111028105) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111028105
Molecular FormulaC22H30FIN4O
Molecular Weight512.41 g/mol
Exact Mass512.14
IUPAC Name2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(c2ccc(F)cc2)N2CCOCC2)c1.I
InChIInChI=1S/C22H29FN4O.HI/c1-16(2)18-4-3-5-20(14-18)26-22(24)25-15-21(27-10-12-28-13-11-27)17-6-8-19(23)9-7-17;/h3-9,14,16,21H,10-13,15H2,1-2H3,(H3,24,25,26);1H
InChIKeyRLIZRTZXUKBUOL-UHFFFAOYSA-N
XLogP4.37
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.37
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

2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111027042
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110916922
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111028117
2-(4-methyl-2-morpholin-4-ylpentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111041525
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028054
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine
CID 110925404
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111098614
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111096065
2-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111099907
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925124

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111028105) is 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC(c2ccc(F)cc2)N2CCOCC2)c1.I.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is RLIZRTZXUKBUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-16(2)18-4-3-5-20(14-18)26-22(24)25-15-21(27-10-12-28-13-11-27)17-6-8-19(23)9-7-17;/h3-9,14,16,21H,10-13,15H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111028105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).