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

C18H28N2O5 — CID 2943979

IUPAC1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid
SMILESCc1cccc(C)c1OCCCCN1CCNCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2O.C2H2O4/c1-14-6-5-7-15(2)16(14)19-13-4-3-10-18-11-8-17-9-12-18;3-1(4)2(5)6/h5-7,17H,3-4,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXOXXUZUVOODFAN-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.52
Rot. Bonds6

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

1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid (PubChem CID 2943979) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid
PubChem CID2943979
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid
SMILESCc1cccc(C)c1OCCCCN1CCNCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H26N2O.C2H2O4/c1-14-6-5-7-15(2)16(14)19-13-4-3-10-18-11-8-17-9-12-18;3-1(4)2(5)6/h5-7,17H,3-4,8-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXOXXUZUVOODFAN-UHFFFAOYSA-N
XLogP1.52
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.52
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 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid?
The IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid (CID 2943979) is 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid?
The canonical SMILES for 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid is Cc1cccc(C)c1OCCCCN1CCNCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid?
The InChIKey is XOXXUZUVOODFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O.C2H2O4/c1-14-6-5-7-15(2)16(14)19-13-4-3-10-18-11-8-17-9-12-18;3-1(4)2(5)6/h5-7,17H,3-4,8-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid?
1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid has a molecular weight of 352.43 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenoxy)butyl]piperazine;oxalic acid is sourced from PubChem (CID 2943979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).