1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C22H37FIN5O — CID 111387933

IUPAC1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(N2CCOCC2)c(F)c1.I
InChIInChI=1S/C22H36FN5O.HI/c1-18-6-10-27(11-7-18)9-3-8-25-22(24-2)26-17-19-4-5-21(20(23)16-19)28-12-14-29-15-13-28;/h4-5,16,18H,3,6-15,17H2,1-2H3,(H2,24,25,26);1H
InChIKeyUWXKDZXBJXBUCG-UHFFFAOYSA-N
MW533.47 g/mol
LogP3.07
Rot. Bonds7

About 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111387933) has the molecular formula C22H37FIN5O and a molecular weight of 533.47 g/mol. Its IUPAC name is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111387933
Molecular FormulaC22H37FIN5O
Molecular Weight533.47 g/mol
Exact Mass533.20
IUPAC Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(N2CCOCC2)c(F)c1.I
InChIInChI=1S/C22H36FN5O.HI/c1-18-6-10-27(11-7-18)9-3-8-25-22(24-2)26-17-19-4-5-21(20(23)16-19)28-12-14-29-15-13-28;/h4-5,16,18H,3,6-15,17H2,1-2H3,(H2,24,25,26);1H
InChIKeyUWXKDZXBJXBUCG-UHFFFAOYSA-N
XLogP3.07
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111797404
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111387502
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387356
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
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]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111692714
1-(2-ethoxyethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111896934
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645142
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111786672
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]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362835

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111387933) is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(N2CCOCC2)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is UWXKDZXBJXBUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O.HI/c1-18-6-10-27(11-7-18)9-3-8-25-22(24-2)26-17-19-4-5-21(20(23)16-19)28-12-14-29-15-13-28;/h4-5,16,18H,3,6-15,17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 533.47 g/mol, XLogP of 3.07, 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]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111387933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).