methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

C16H25FIN3O3 — CID 109475358

IUPACmethyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCC(CN/C(=N/C)NCCC(=O)OC)Oc1cccc(F)c1.I
InChIInChI=1S/C16H24FN3O3.HI/c1-4-13(23-14-7-5-6-12(17)10-14)11-20-16(18-2)19-9-8-15(21)22-3;/h5-7,10,13H,4,8-9,11H2,1-3H3,(H2,18,19,20);1H
InChIKeyKKXZJPDYGRDZFB-UHFFFAOYSA-N
MW453.30 g/mol
LogP2.33
Rot. Bonds8

About methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 109475358) has the molecular formula C16H25FIN3O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
PubChem CID109475358
Molecular FormulaC16H25FIN3O3
Molecular Weight453.30 g/mol
Exact Mass453.09
IUPAC Namemethyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
SMILESCCC(CN/C(=N/C)NCCC(=O)OC)Oc1cccc(F)c1.I
InChIInChI=1S/C16H24FN3O3.HI/c1-4-13(23-14-7-5-6-12(17)10-14)11-20-16(18-2)19-9-8-15(21)22-3;/h5-7,10,13H,4,8-9,11H2,1-3H3,(H2,18,19,20);1H
InChIKeyKKXZJPDYGRDZFB-UHFFFAOYSA-N
XLogP2.33
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 52.33
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

3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109476179
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 109475864
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109475797
2-chloro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475623
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide (CID 109475358) is methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is CCC(CN/C(=N/C)NCCC(=O)OC)Oc1cccc(F)c1.I.
What is the InChIKey of methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is KKXZJPDYGRDZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3.HI/c1-4-13(23-14-7-5-6-12(17)10-14)11-20-16(18-2)19-9-8-15(21)22-3;/h5-7,10,13H,4,8-9,11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 453.30 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 109475358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).