methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide

C18H29FIN3O2 — CID 111361106

IUPACmethyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CCCCCC(=O)OC)NCCc1ccccc1F.I
InChIInChI=1S/C18H28FN3O2.HI/c1-3-20-18(21-13-8-4-5-11-17(23)24-2)22-14-12-15-9-6-7-10-16(15)19;/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyUVMWJRBOZYLGEF-UHFFFAOYSA-N
MW465.35 g/mol
LogP3.27
Rot. Bonds10

About methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide

methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide (PubChem CID 111361106) has the molecular formula C18H29FIN3O2 and a molecular weight of 465.35 g/mol. Its IUPAC name is methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
PubChem CID111361106
Molecular FormulaC18H29FIN3O2
Molecular Weight465.35 g/mol
Exact Mass465.13
IUPAC Namemethyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide
SMILESCCN/C(=N\CCCCCC(=O)OC)NCCc1ccccc1F.I
InChIInChI=1S/C18H28FN3O2.HI/c1-3-20-18(21-13-8-4-5-11-17(23)24-2)22-14-12-15-9-6-7-10-16(15)19;/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyUVMWJRBOZYLGEF-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 110997170
methyl 7-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate
CID 110997171
methyl 6-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]hexanoate
CID 111170057
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785942
methyl 6-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]hexanoate
CID 111194562
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111831270
methyl 7-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111972615
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
methyl 5-[2-(2-fluorophenyl)ethylcarbamoylamino]pentanoate
CID 60591384
methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
CID 111665531
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide (CID 111361106) is methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide is CCN/C(=N\CCCCCC(=O)OC)NCCc1ccccc1F.I.
What is the InChIKey of methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide?
The InChIKey is UVMWJRBOZYLGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2.HI/c1-3-20-18(21-13-8-4-5-11-17(23)24-2)22-14-12-15-9-6-7-10-16(15)19;/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide?
methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide has a molecular weight of 465.35 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111361106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).