oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine

C19H30N2O5 — CID 2922511

IUPACoxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine
SMILESCc1cc(C)c(OCCCCN2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H28N2O.C2H2O4/c1-14-12-15(2)17(16(3)13-14)20-11-5-4-8-19-9-6-18-7-10-19;3-1(4)2(5)6/h12-13,18H,4-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVDQONCORXNGMMA-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.83
Rot. Bonds6

About oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine

oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine (PubChem CID 2922511) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine
PubChem CID2922511
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Nameoxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine
SMILESCc1cc(C)c(OCCCCN2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H28N2O.C2H2O4/c1-14-12-15(2)17(16(3)13-14)20-11-5-4-8-19-9-6-18-7-10-19;3-1(4)2(5)6/h12-13,18H,4-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyVDQONCORXNGMMA-UHFFFAOYSA-N
XLogP1.83
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine?
The IUPAC name of oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine (CID 2922511) is oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine.
What is the SMILES notation for oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine?
The canonical SMILES for oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine is Cc1cc(C)c(OCCCCN2CCNCC2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine?
The InChIKey is VDQONCORXNGMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.C2H2O4/c1-14-12-15(2)17(16(3)13-14)20-11-5-4-8-19-9-6-18-7-10-19;3-1(4)2(5)6/h12-13,18H,4-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine?
oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine has a molecular weight of 366.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[4-(2,4,6-trimethylphenoxy)butyl]piperazine is sourced from PubChem (CID 2922511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).