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

C18H29FIN3O2 — CID 111264730

IUPACethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1ccccc1F.I
InChIInChI=1S/C18H28FN3O2.HI/c1-3-24-17(23)12-6-4-5-9-13-21-18(20-2)22-14-15-10-7-8-11-16(15)19;/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyDRAXQWCHRNKURG-UHFFFAOYSA-N
MW465.35 g/mol
LogP3.62
Rot. Bonds10

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

ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111264730) has the molecular formula C18H29FIN3O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111264730
Molecular FormulaC18H29FIN3O2
Molecular Weight465.35 g/mol
Exact Mass465.13
IUPAC Nameethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1ccccc1F.I
InChIInChI=1S/C18H28FN3O2.HI/c1-3-24-17(23)12-6-4-5-9-13-21-18(20-2)22-14-15-10-7-8-11-16(15)19;/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyDRAXQWCHRNKURG-UHFFFAOYSA-N
XLogP3.62
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 53.62
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'}

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Related Compounds

tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111829866
ethyl 7-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111175461
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
ethyl 7-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851334
ethyl 4-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111865993
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111901233
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111899297
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111396415
propan-2-yl 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111264555

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111264730) is ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(=N\C)NCc1ccccc1F.I.
What is the InChIKey of ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is DRAXQWCHRNKURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2.HI/c1-3-24-17(23)12-6-4-5-9-13-21-18(20-2)22-14-15-10-7-8-11-16(15)19;/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 465.35 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111264730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).