1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid

C17H23Cl3N2O6 — CID 2887978

IUPAC1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid
SMILESCN1CCN(CCOCCOc2c(Cl)cc(Cl)cc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H21Cl3N2O2.C2H2O4/c1-19-2-4-20(5-3-19)6-7-21-8-9-22-15-13(17)10-12(16)11-14(15)18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVGYDVCXLSZAUOS-UHFFFAOYSA-N
MW457.74 g/mol
LogP2.45
Rot. Bonds7

About 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid

1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid (PubChem CID 2887978) has the molecular formula C17H23Cl3N2O6 and a molecular weight of 457.74 g/mol. Its IUPAC name is 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid
PubChem CID2887978
Molecular FormulaC17H23Cl3N2O6
Molecular Weight457.74 g/mol
Exact Mass456.06
IUPAC Name1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid
SMILESCN1CCN(CCOCCOc2c(Cl)cc(Cl)cc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H21Cl3N2O2.C2H2O4/c1-19-2-4-20(5-3-19)6-7-21-8-9-22-15-13(17)10-12(16)11-14(15)18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyVGYDVCXLSZAUOS-UHFFFAOYSA-N
XLogP2.45
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.74
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-D-diolamine
CID 16825
2,4-D-tris(2-hydroxypropyl)ammonium
CID 62724
1-(Piperidin-1-yl)-3-(2,4,6-trichlorophenoxy)propan-2-ol
CID 2914648
1-[4-(2-Chlorophenoxy)butyl]piperazine oxalate
CID 2924265
4-[4-(4-Chlorophenoxy)-2-butyn-1-yl]morpholine oxalate
CID 2961620
2,4-D triethylammonium salt
CID 62454
2,4-D Diethylamine salt
CID 62747
4-[2-(3-Chlorophenoxy)ethyl]morpholine ethanedioate
CID 644755
4-[2-(2,4-Dichloro-phenoxy)-acetyl]-piperazine-1-carboxylic acid ethyl ester
CID 649610
1-[2-(2,4-Dichlorophenoxy)ethyl]piperidine oxalate
CID 2847926
1-[4-(2,6-Dichlorophenoxy)butyl]piperidine oxalate
CID 2865344
1-{2-[2-(2-Chloro-4,6-dimethylphenoxy)ethoxy]ethyl}-4-methylpiperazine oxalate
CID 2888760

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid?
The IUPAC name of 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid (CID 2887978) is 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid?
The canonical SMILES for 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid is CN1CCN(CCOCCOc2c(Cl)cc(Cl)cc2Cl)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid?
The InChIKey is VGYDVCXLSZAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl3N2O2.C2H2O4/c1-19-2-4-20(5-3-19)6-7-21-8-9-22-15-13(17)10-12(16)11-14(15)18;3-1(4)2(5)6/h10-11H,2-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid?
1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid has a molecular weight of 457.74 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid is sourced from PubChem (CID 2887978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).