2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide

C16H23Cl3N4O3 — CID 110043283

IUPAC2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H23Cl3N4O3/c1-23(2)14(24)10-22-16(20-4-6-25-3)21-5-7-26-15-12(18)8-11(17)9-13(15)19/h8-9H,4-7,10H2,1-3H3,(H2,20,21,22)
InChIKeyAONOKTWDCIQXIG-UHFFFAOYSA-N
MW425.74 g/mol
LogP2.30
Rot. Bonds9

About 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043283) has the molecular formula C16H23Cl3N4O3 and a molecular weight of 425.74 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043283
Molecular FormulaC16H23Cl3N4O3
Molecular Weight425.74 g/mol
Exact Mass424.08
IUPAC Name2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H23Cl3N4O3/c1-23(2)14(24)10-22-16(20-4-6-25-3)21-5-7-26-15-12(18)8-11(17)9-13(15)19/h8-9H,4-7,10H2,1-3H3,(H2,20,21,22)
InChIKeyAONOKTWDCIQXIG-UHFFFAOYSA-N
XLogP2.30
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.74
LogP ≤ 52.30
H-Bond Donors ≤ 52
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

3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109464207
2-[[(2-methoxyethylamino)-(2-phenoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111537621
N-(2-methoxyethyl)-2-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 109464279
N-cyclopropyl-2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]acetamide
CID 109464460
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
CID 109464366
N-[2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]ethyl]acetamide
CID 109464268
2-[[[2-(2,3-dichlorophenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364309
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036066
2-[[(2-ethylbutylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111544775
2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034612
2-[[(2-methoxyethylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941875
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110044963

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110043283) is 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide is COCCN/C(=N\CC(=O)N(C)C)NCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is AONOKTWDCIQXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl3N4O3/c1-23(2)14(24)10-22-16(20-4-6-25-3)21-5-7-26-15-12(18)8-11(17)9-13(15)19/h8-9H,4-7,10H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 425.74 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).