2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide

C21H28ClIN4O2S — CID 111371892

IUPAC2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCCSc2ccc(Cl)cc2)c1.I
InChIInChI=1S/C21H27ClN4O2S.HI/c1-3-24-20(27)15-28-18-6-4-5-16(13-18)14-26-21(23-2)25-11-12-29-19-9-7-17(22)8-10-19;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyVXHUPGLEFDWDEF-UHFFFAOYSA-N
MW562.91 g/mol
LogP3.93
Rot. Bonds10

About 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide

2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide (PubChem CID 111371892) has the molecular formula C21H28ClIN4O2S and a molecular weight of 562.91 g/mol. Its IUPAC name is 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
PubChem CID111371892
Molecular FormulaC21H28ClIN4O2S
Molecular Weight562.91 g/mol
Exact Mass562.07
IUPAC Name2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide
SMILESCCNC(=O)COc1cccc(CN/C(=N/C)NCCSc2ccc(Cl)cc2)c1.I
InChIInChI=1S/C21H27ClN4O2S.HI/c1-3-24-20(27)15-28-18-6-4-5-16(13-18)14-26-21(23-2)25-11-12-29-19-9-7-17(22)8-10-19;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H
InChIKeyVXHUPGLEFDWDEF-UHFFFAOYSA-N
XLogP3.93
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.91
LogP ≤ 53.93
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111265554
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
N-ethyl-2-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111192611
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
N-ethyl-2-[3-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111641123
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111640000
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131759
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111659373
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111372037

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide (CID 111371892) is 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide is CCNC(=O)COc1cccc(CN/C(=N/C)NCCSc2ccc(Cl)cc2)c1.I.
What is the InChIKey of 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide?
The InChIKey is VXHUPGLEFDWDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S.HI/c1-3-24-20(27)15-28-18-6-4-5-16(13-18)14-26-21(23-2)25-11-12-29-19-9-7-17(22)8-10-19;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide?
2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide has a molecular weight of 562.91 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111371892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).