oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine

C19H30N2O5 — CID 2924188

IUPACoxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine
SMILESCc1ccc(C)c(OCCCCN2CCNCC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C17H28N2O.C2H2O4/c1-14-6-7-15(2)17(16(14)3)20-13-5-4-10-19-11-8-18-9-12-19;3-1(4)2(5)6/h6-7,18H,4-5,8-13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYUAOGQDBAQXNQR-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.83
Rot. Bonds6

About oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine

oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine (PubChem CID 2924188) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine
PubChem CID2924188
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Nameoxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine
SMILESCc1ccc(C)c(OCCCCN2CCNCC2)c1C.O=C(O)C(=O)O
InChIInChI=1S/C17H28N2O.C2H2O4/c1-14-6-7-15(2)17(16(14)3)20-13-5-4-10-19-11-8-18-9-12-19;3-1(4)2(5)6/h6-7,18H,4-5,8-13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYUAOGQDBAQXNQR-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'}

Analyze oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,5-Dimethylphenoxy)butyl]piperidine oxalate
CID 2848306
CID 2935550
CID 2935550
1-[4-(2,6-Dimethylphenoxy)butyl]piperazine oxalate
CID 2943979
4-Methylphenyl 6-(1-piperazinyl)hexyl ether
CID 23723896
4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-7,8-dimethyl-2H-chromen-2-one
CID 2027474
1-[4-(Mesityloxy)butyl]piperazine oxalate
CID 2922511
[4-(2-Biphenylyloxy)butyl](2-methoxyethyl)amine oxalate
CID 2922798
2-{[4-(3-Ethylphenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2923988
2,6-Dimethyl-4-{2-[2-(2,3,6-trimethylphenoxy)ethoxy]ethyl}morpholine oxalate
CID 2934356
2,6-Dimethyl-4-[2-(2,3,5-trimethylphenoxy)ethyl]morpholine oxalate
CID 2934445
N,N-dimethyl-3-(2,3,5-trimethylphenoxy)-1-propanamine oxalate
CID 2935089
1-{3-[4-(1-Methyl-1-phenylethyl)phenoxy]propyl}piperazine oxalate
CID 2943776

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine?
The IUPAC name of oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine (CID 2924188) is oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine.
What is the SMILES notation for oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine?
The canonical SMILES for oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine is Cc1ccc(C)c(OCCCCN2CCNCC2)c1C.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine?
The InChIKey is YUAOGQDBAQXNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.C2H2O4/c1-14-6-7-15(2)17(16(14)3)20-13-5-4-10-19-11-8-18-9-12-19;3-1(4)2(5)6/h6-7,18H,4-5,8-13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[4-(2,3,6-trimethylphenoxy)butyl]piperazine?
oxalic acid;1-[4-(2,3,6-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-(2,3,6-trimethylphenoxy)butyl]piperazine is sourced from PubChem (CID 2924188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).