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

C20H26FIN4O2 — CID 111265554

IUPACN-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCc2ccccc2F)c1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-3-23-19(26)14-27-17-9-6-7-15(11-17)12-24-20(22-2)25-13-16-8-4-5-10-18(16)21;/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyVWNUMHWUXQHHLG-UHFFFAOYSA-N
MW500.36 g/mol
LogP2.82
Rot. Bonds8

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

N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111265554) has the molecular formula C20H26FIN4O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111265554
Molecular FormulaC20H26FIN4O2
Molecular Weight500.36 g/mol
Exact Mass500.11
IUPAC NameN-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCc2ccccc2F)c1.I
InChIInChI=1S/C20H25FN4O2.HI/c1-3-23-19(26)14-27-17-9-6-7-15(11-17)12-24-20(22-2)25-13-16-8-4-5-10-18(16)21;/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyVWNUMHWUXQHHLG-UHFFFAOYSA-N
XLogP2.82
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 52.82
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-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111864674
N-ethyl-2-[3-[[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111684177
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
N-ethyl-2-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111192611
2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
CID 111371892
N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111382348
N-ethyl-2-[3-[[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111887666
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111685454
N-ethyl-2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111876927
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111659373
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
N-ethyl-2-[3-[[[N'-methyl-N-(1-naphthalen-1-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111330328

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111265554) is N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(CN/C(=N/C)NCc2ccccc2F)c1.I.
What is the InChIKey of N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is VWNUMHWUXQHHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2.HI/c1-3-23-19(26)14-27-17-9-6-7-15(11-17)12-24-20(22-2)25-13-16-8-4-5-10-18(16)21;/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 500.36 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111265554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).