3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C16H24Cl3IN4O2 — CID 109464207

IUPAC3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)C)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C16H23Cl3N4O2.HI/c1-4-20-16(21-6-5-14(24)23(2)3)22-7-8-25-15-12(18)9-11(17)10-13(15)19;/h9-10H,4-8H2,1-3H3,(H2,20,21,22);1H
InChIKeyXJYUOGVQFIKHJV-UHFFFAOYSA-N
MW537.66 g/mol
LogP3.68
Rot. Bonds8

About 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 109464207) has the molecular formula C16H24Cl3IN4O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID109464207
Molecular FormulaC16H24Cl3IN4O2
Molecular Weight537.66 g/mol
Exact Mass536.00
IUPAC Name3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)C)NCCOc1c(Cl)cc(Cl)cc1Cl.I
InChIInChI=1S/C16H23Cl3N4O2.HI/c1-4-20-16(21-6-5-14(24)23(2)3)22-7-8-25-15-12(18)9-11(17)10-13(15)19;/h9-10H,4-8H2,1-3H3,(H2,20,21,22);1H
InChIKeyXJYUOGVQFIKHJV-UHFFFAOYSA-N
XLogP3.68
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.68
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]ethyl]acetamide
CID 109464268
2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110043283
1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464372
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
N-cyclopropyl-2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]acetamide
CID 109464460
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464373
3-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111648716
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464401
1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464255
3-[[[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942200
methyl 3-[[N'-methyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]carbamimidoyl]amino]propanoate
CID 109464366
3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
CID 111667142

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 109464207) is 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)C)NCCOc1c(Cl)cc(Cl)cc1Cl.I.
What is the InChIKey of 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is XJYUOGVQFIKHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl3N4O2.HI/c1-4-20-16(21-6-5-14(24)23(2)3)22-7-8-25-15-12(18)9-11(17)10-13(15)19;/h9-10H,4-8H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 537.66 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 109464207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).