2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

C21H26ClFN4O2 — CID 111985849

IUPAC2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,17-8-7-15(23)10-18(17)22)13-27-20(25-3)26-11-14-5-4-6-16(9-14)29-12-19(24)28/h4-10H,11-13H2,1-3H3,(H2,24,28)(H2,25,26,27)
InChIKeyAIYBTNWZINBZPG-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.99
Rot. Bonds8

About 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide

2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111985849) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111985849
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC Name2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C21H26ClFN4O2/c1-21(2,17-8-7-15(23)10-18(17)22)13-27-20(25-3)26-11-14-5-4-6-16(9-14)29-12-19(24)28/h4-10H,11-13H2,1-3H3,(H2,24,28)(H2,25,26,27)
InChIKeyAIYBTNWZINBZPG-UHFFFAOYSA-N
XLogP2.99
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.99
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'}

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Related Compounds

2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111569116
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111625679
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111569107
2-[3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111762603
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N-[1-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984511
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111985849) is 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is AIYBTNWZINBZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O2/c1-21(2,17-8-7-15(23)10-18(17)22)13-27-20(25-3)26-11-14-5-4-6-16(9-14)29-12-19(24)28/h4-10H,11-13H2,1-3H3,(H2,24,28)(H2,25,26,27).
What are the key properties of 2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide?
2-[3-[[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 420.92 g/mol, XLogP of 2.99, 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-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111985849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).