methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

C17H27FIN3O2 — CID 111846420

IUPACmethyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C17H26FN3O2.HI/c1-13-8-9-14(11-15(13)18)12-21-17(19-2)20-10-6-4-5-7-16(22)23-3;/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,21);1H
InChIKeyXAWIERCIDFUZNI-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.15
Rot. Bonds8

About methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111846420) has the molecular formula C17H27FIN3O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111846420
Molecular FormulaC17H27FIN3O2
Molecular Weight451.32 g/mol
Exact Mass451.11
IUPAC Namemethyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C17H26FN3O2.HI/c1-13-8-9-14(11-15(13)18)12-21-17(19-2)20-10-6-4-5-7-16(22)23-3;/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,21);1H
InChIKeyXAWIERCIDFUZNI-UHFFFAOYSA-N
XLogP3.15
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
1-[(3-fluoro-4-methylphenyl)methyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111846547
methyl 6-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]hexanoate
CID 111245449
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111420582
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111844628
methyl 7-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111843402
methyl 6-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111892368
methyl 7-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111892594
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111844727
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide (CID 111846420) is methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is C/N=C(\NCCCCCC(=O)OC)NCc1ccc(C)c(F)c1.I.
What is the InChIKey of methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is XAWIERCIDFUZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2.HI/c1-13-8-9-14(11-15(13)18)12-21-17(19-2)20-10-6-4-5-7-16(22)23-3;/h8-9,11H,4-7,10,12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 451.32 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111846420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).