1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide

C21H27ClFIN4O — CID 111196791

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCc1ccc(N2CCOCC2)c(F)c1.I
InChIInChI=1S/C21H26ClFN4O.HI/c1-24-21(25-9-8-16-2-5-18(22)6-3-16)26-15-17-4-7-20(19(23)14-17)27-10-12-28-13-11-27;/h2-7,14H,8-13,15H2,1H3,(H2,24,25,26);1H
InChIKeyVJSBXFMDVMVWFL-UHFFFAOYSA-N
MW532.83 g/mol
LogP3.84
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111196791) has the molecular formula C21H27ClFIN4O and a molecular weight of 532.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111196791
Molecular FormulaC21H27ClFIN4O
Molecular Weight532.83 g/mol
Exact Mass532.09
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(Cl)cc1)NCc1ccc(N2CCOCC2)c(F)c1.I
InChIInChI=1S/C21H26ClFN4O.HI/c1-24-21(25-9-8-16-2-5-18(22)6-3-16)26-15-17-4-7-20(19(23)14-17)27-10-12-28-13-11-27;/h2-7,14H,8-13,15H2,1H3,(H2,24,25,26);1H
InChIKeyVJSBXFMDVMVWFL-UHFFFAOYSA-N
XLogP3.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.83
LogP ≤ 53.84
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-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362835
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864538
1-(2-ethoxyethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111896934
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111197183
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340640
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111692714
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387933
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171648
tert-butyl N-[3-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887483
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111196791) is 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(Cl)cc1)NCc1ccc(N2CCOCC2)c(F)c1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VJSBXFMDVMVWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O.HI/c1-24-21(25-9-8-16-2-5-18(22)6-3-16)26-15-17-4-7-20(19(23)14-17)27-10-12-28-13-11-27;/h2-7,14H,8-13,15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 532.83 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111196791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).