2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide

C14H22N4O2S — CID 111766319

IUPAC2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCCSC)NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C14H22N4O2S/c1-16-14(17-6-7-21-2)18-9-11-4-3-5-12(8-11)20-10-13(15)19/h3-5,8H,6-7,9-10H2,1-2H3,(H2,15,19)(H2,16,17,18)
InChIKeyYQCHBXVIARRTTJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.58
Rot. Bonds8

About 2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111766319) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111766319
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCCSC)NCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C14H22N4O2S/c1-16-14(17-6-7-21-2)18-9-11-4-3-5-12(8-11)20-10-13(15)19/h3-5,8H,6-7,9-10H2,1-2H3,(H2,15,19)(H2,16,17,18)
InChIKeyYQCHBXVIARRTTJ-UHFFFAOYSA-N
XLogP0.58
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.58
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'}

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Related Compounds

2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344491
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[3-[[[N'-methyl-N-(5-methylhexyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986176
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991155
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-(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-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111766319) is 2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(\NCCSC)NCc1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is YQCHBXVIARRTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-16-14(17-6-7-21-2)18-9-11-4-3-5-12(8-11)20-10-13(15)19/h3-5,8H,6-7,9-10H2,1-2H3,(H2,15,19)(H2,16,17,18).
What are the key properties of 2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 310.42 g/mol, XLogP of 0.58, 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-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111766319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).