2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C16H27IN4O2S — CID 111986918

IUPAC2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)NCC(C)(C)SC.I
InChIInChI=1S/C16H26N4O2S.HI/c1-16(2,23-4)11-20-15(18-3)19-9-12-6-5-7-13(8-12)22-10-14(17)21;/h5-8H,9-11H2,1-4H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyXULPZOVWGGRFKW-UHFFFAOYSA-N
MW466.39 g/mol
LogP1.98
Rot. Bonds8

About 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111986918) has the molecular formula C16H27IN4O2S and a molecular weight of 466.39 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111986918
Molecular FormulaC16H27IN4O2S
Molecular Weight466.39 g/mol
Exact Mass466.09
IUPAC Name2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(N)=O)c1)NCC(C)(C)SC.I
InChIInChI=1S/C16H26N4O2S.HI/c1-16(2,23-4)11-20-15(18-3)19-9-12-6-5-7-13(8-12)22-10-14(17)21;/h5-8H,9-11H2,1-4H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyXULPZOVWGGRFKW-UHFFFAOYSA-N
XLogP1.98
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985849
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991154
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[3-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769082
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991155
2-[3-[[[N-(3-cyclopentyl-3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991106

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111986918) is 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1cccc(OCC(N)=O)c1)NCC(C)(C)SC.I.
What is the InChIKey of 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is XULPZOVWGGRFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.HI/c1-16(2,23-4)11-20-15(18-3)19-9-12-6-5-7-13(8-12)22-10-14(17)21;/h5-8H,9-11H2,1-4H3,(H2,17,21)(H2,18,19,20);1H.
What are the key properties of 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111986918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).