methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide

C18H29FIN3O3 — CID 111681855

IUPACmethyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCCC(=O)OC.I
InChIInChI=1S/C18H28FN3O3.HI/c1-4-20-18(21-11-6-5-10-17(23)24-3)22-13-14(2)25-16-9-7-8-15(19)12-16;/h7-9,12,14H,4-6,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyROUSVCXKJPCNCM-UHFFFAOYSA-N
MW481.35 g/mol
LogP3.11
Rot. Bonds10

About methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111681855) has the molecular formula C18H29FIN3O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111681855
Molecular FormulaC18H29FIN3O3
Molecular Weight481.35 g/mol
Exact Mass481.12
IUPAC Namemethyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCCC(=O)OC.I
InChIInChI=1S/C18H28FN3O3.HI/c1-4-20-18(21-11-6-5-10-17(23)24-3)22-13-14(2)25-16-9-7-8-15(19)12-16;/h7-9,12,14H,4-6,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyROUSVCXKJPCNCM-UHFFFAOYSA-N
XLogP3.11
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
CID 111679894
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111681436
methyl 6-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111625405
N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111681605
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 111503219
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide (CID 111681855) is methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCCC(=O)OC.I.
What is the InChIKey of methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is ROUSVCXKJPCNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3.HI/c1-4-20-18(21-11-6-5-10-17(23)24-3)22-13-14(2)25-16-9-7-8-15(19)12-16;/h7-9,12,14H,4-6,10-11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 481.35 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111681855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).