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

C22H30FIN4O2 — CID 111340640

IUPAC1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccc(N2CCOCC2)c(F)c1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-24-22(25-10-9-18-5-3-4-6-21(18)28-2)26-16-17-7-8-20(19(23)15-17)27-11-13-29-14-12-27;/h3-8,15H,9-14,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyHENUKIUXMCQGLN-UHFFFAOYSA-N
MW528.41 g/mol
LogP3.20
Rot. Bonds7

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

1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111340640) has the molecular formula C22H30FIN4O2 and a molecular weight of 528.41 g/mol. Its IUPAC name is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111340640
Molecular FormulaC22H30FIN4O2
Molecular Weight528.41 g/mol
Exact Mass528.14
IUPAC Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccc(N2CCOCC2)c(F)c1.I
InChIInChI=1S/C22H29FN4O2.HI/c1-24-22(25-10-9-18-5-3-4-6-21(18)28-2)26-16-17-7-8-20(19(23)15-17)27-11-13-29-14-12-27;/h3-8,15H,9-14,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyHENUKIUXMCQGLN-UHFFFAOYSA-N
XLogP3.20
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 53.20
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-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362835
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340917
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847492
1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111196791
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1-(2-ethoxyethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111896934
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340878
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111590041
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171648
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111217759

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111340640) is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCc1ccc(N2CCOCC2)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is HENUKIUXMCQGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2.HI/c1-24-22(25-10-9-18-5-3-4-6-21(18)28-2)26-16-17-7-8-20(19(23)15-17)27-11-13-29-14-12-27;/h3-8,15H,9-14,16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111340640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).