methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

C22H36FIN4O3 — CID 111311923

IUPACmethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C22H35FN4O3.HI/c1-24-22(25-12-6-4-3-5-7-21(28)29-2)26-17-20(27-13-15-30-16-14-27)18-8-10-19(23)11-9-18;/h8-11,20H,3-7,12-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyLABNGYOXTISNAC-UHFFFAOYSA-N
MW550.46 g/mol
LogP3.11
Rot. Bonds11

About methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111311923) has the molecular formula C22H36FIN4O3 and a molecular weight of 550.46 g/mol. Its IUPAC name is methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111311923
Molecular FormulaC22H36FIN4O3
Molecular Weight550.46 g/mol
Exact Mass550.18
IUPAC Namemethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C22H35FN4O3.HI/c1-24-22(25-12-6-4-3-5-7-21(28)29-2)26-17-20(27-13-15-30-16-14-27)18-8-10-19(23)11-9-18;/h8-11,20H,3-7,12-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyLABNGYOXTISNAC-UHFFFAOYSA-N
XLogP3.11
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311741
ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111311742
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111312159
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805
methyl 7-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111326011
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312164
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-(3-methylbutyl)guanidine
CID 110978527

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111311923) is methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is C/N=C(\NCCCCCCC(=O)OC)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is LABNGYOXTISNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O3.HI/c1-24-22(25-12-6-4-3-5-7-21(28)29-2)26-17-20(27-13-15-30-16-14-27)18-8-10-19(23)11-9-18;/h8-11,20H,3-7,12-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 550.46 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111311923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).