3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide

C22H27F3N4O2 — CID 111632543

IUPAC3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N4O2/c1-3-27-21(28-12-11-16-5-4-6-17(15-16)20(30)26-2)29-13-14-31-19-9-7-18(8-10-19)22(23,24)25/h4-10,15H,3,11-14H2,1-2H3,(H,26,30)(H2,27,28,29)
InChIKeyOHRKOXVSBSRABH-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.24
Rot. Bonds9

About 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide

3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide (PubChem CID 111632543) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
PubChem CID111632543
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N4O2/c1-3-27-21(28-12-11-16-5-4-6-17(15-16)20(30)26-2)29-13-14-31-19-9-7-18(8-10-19)22(23,24)25/h4-10,15H,3,11-14H2,1-2H3,(H,26,30)(H2,27,28,29)
InChIKeyOHRKOXVSBSRABH-UHFFFAOYSA-N
XLogP3.24
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782
3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632762
3-[2-[[N-ethyl-N'-[4-(4-fluorophenoxy)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634351
3-[2-[[ethylamino-[2-(2-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111631646
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111410742
3-[2-[[N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633811
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855
3-[[[ethylamino-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
2-(2-ethoxyethyl)-1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111894815
3-[2-[[ethylamino-[2-(3-fluorophenoxy)ethylamino]methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111669286

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide (CID 111632543) is 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide?
The InChIKey is OHRKOXVSBSRABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-3-27-21(28-12-11-16-5-4-6-17(15-16)20(30)26-2)29-13-14-31-19-9-7-18(8-10-19)22(23,24)25/h4-10,15H,3,11-14H2,1-2H3,(H,26,30)(H2,27,28,29).
What are the key properties of 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide?
3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide has a molecular weight of 436.48 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).