2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C19H24FIN4O2 — CID 111763596

IUPAC2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1cccc(OCC(N)=O)c1.I
InChIInChI=1S/C19H23FN4O2.HI/c1-22-19(23-10-9-14-5-7-16(20)8-6-14)24-12-15-3-2-4-17(11-15)26-13-18(21)25;/h2-8,11H,9-10,12-13H2,1H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyFQLRMIKDYPZQNH-UHFFFAOYSA-N
MW486.33 g/mol
LogP2.22
Rot. Bonds8

About 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111763596) has the molecular formula C19H24FIN4O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111763596
Molecular FormulaC19H24FIN4O2
Molecular Weight486.33 g/mol
Exact Mass486.09
IUPAC Name2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1cccc(OCC(N)=O)c1.I
InChIInChI=1S/C19H23FN4O2.HI/c1-22-19(23-10-9-14-5-7-16(20)8-6-14)24-12-15-3-2-4-17(11-15)26-13-18(21)25;/h2-8,11H,9-10,12-13H2,1H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyFQLRMIKDYPZQNH-UHFFFAOYSA-N
XLogP2.22
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999292
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111230602
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111999293
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
2-[3-[[[N'-methyl-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111987653

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111763596) is 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCc1cccc(OCC(N)=O)c1.I.
What is the InChIKey of 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is FQLRMIKDYPZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2.HI/c1-22-19(23-10-9-14-5-7-16(20)8-6-14)24-12-15-3-2-4-17(11-15)26-13-18(21)25;/h2-8,11H,9-10,12-13H2,1H3,(H2,21,25)(H2,22,23,24);1H.
What are the key properties of 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 486.33 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111763596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).