1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid

C19H29ClN2O6 — CID 2888760

IUPAC1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
SMILESCc1cc(C)c(OCCOCCN2CCN(C)CC2)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27ClN2O2.C2H2O4/c1-14-12-15(2)17(16(18)13-14)22-11-10-21-9-8-20-6-4-19(3)5-7-20;3-1(4)2(5)6/h12-13H,4-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRTUICOXWJSUKNS-UHFFFAOYSA-N
MW416.90 g/mol
LogP1.76
Rot. Bonds7

About 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid

1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid (PubChem CID 2888760) has the molecular formula C19H29ClN2O6 and a molecular weight of 416.90 g/mol. Its IUPAC name is 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
PubChem CID2888760
Molecular FormulaC19H29ClN2O6
Molecular Weight416.90 g/mol
Exact Mass416.17
IUPAC Name1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
SMILESCc1cc(C)c(OCCOCCN2CCN(C)CC2)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27ClN2O2.C2H2O4/c1-14-12-15(2)17(16(18)13-14)22-11-10-21-9-8-20-6-4-19(3)5-7-20;3-1(4)2(5)6/h12-13H,4-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRTUICOXWJSUKNS-UHFFFAOYSA-N
XLogP1.76
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 51.76
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

1-[2-(2-Chloro-6-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847238
[2-(2-Chloro-4,6-dimethylphenoxy)ethyl]dimethylamine oxalate
CID 2934973
4-[3-(2-Chloro-6-methylphenoxy)propyl]morpholine oxalate
CID 2853099
1-{2-[2-(2-Bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl}-4-methylpiperazine oxalate
CID 2922233
{2-[2-(2-Allyl-4-chlorophenoxy)ethoxy]ethyl}dimethylamine oxalate
CID 2936109
[2-(2-Allyl-4-chlorophenoxy)ethyl][2-(4-morpholinyl)ethyl]amine oxalate
CID 2977639
4-[2-(2-Chloro-4,6-dimethylphenoxy)ethyl]morpholine
CID 869403
1-{2-[2-(2,6-Dichloro-4-methylphenoxy)ethoxy]ethyl}piperazine
CID 2923393
1-[2-[2-(2,6-Dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
CID 2887641
1-Methyl-4-[2-[2-(2,4,6-trichlorophenoxy)ethoxy]ethyl]piperazine;oxalic acid
CID 2887978
1-{2-[2-(Mesityloxy)ethoxy]ethyl}piperazine oxalate
CID 2922565
1-{2-[2-(2-Allyl-4-methylphenoxy)ethoxy]ethyl}-4-methylpiperazine oxalate
CID 2923874

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid (CID 2888760) is 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid is Cc1cc(C)c(OCCOCCN2CCN(C)CC2)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The InChIKey is RTUICOXWJSUKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2.C2H2O4/c1-14-12-15(2)17(16(18)13-14)22-11-10-21-9-8-20-6-4-19(3)5-7-20;3-1(4)2(5)6/h12-13H,4-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid?
1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid has a molecular weight of 416.90 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-chloro-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 2888760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).