1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

C24H34FIN4O2 — CID 111312593

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)c1ccccc1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-18(21-6-4-5-7-23(21)30-3)16-27-24(26-2)28-17-22(29-12-14-31-15-13-29)19-8-10-20(25)11-9-19;/h4-11,18,22H,12-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyUFQYXTXPIHBQEC-UHFFFAOYSA-N
MW556.46 g/mol
LogP3.79
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111312593) 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-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111312593
Molecular FormulaC24H34FIN4O2
Molecular Weight556.46 g/mol
Exact Mass556.17
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)c1ccccc1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C24H33FN4O2.HI/c1-18(21-6-4-5-7-23(21)30-3)16-27-24(26-2)28-17-22(29-12-14-31-15-13-29)19-8-10-20(25)11-9-19;/h4-11,18,22H,12-17H2,1-3H3,(H2,26,27,28);1H
InChIKeyUFQYXTXPIHBQEC-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111311942
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795527
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497
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]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111312753
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111218023
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine
CID 111311782
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (CID 111312593) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(C)c1ccccc1OC)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is UFQYXTXPIHBQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.HI/c1-18(21-6-4-5-7-23(21)30-3)16-27-24(26-2)28-17-22(29-12-14-31-15-13-29)19-8-10-20(25)11-9-19;/h4-11,18,22H,12-17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 556.46 g/mol, XLogP of 3.79, 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-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111312593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).