1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid

C17H22N2O6 — CID 2944133

IUPAC1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid
SMILESCOc1ccc(OCC#CCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2O2.C2H2O4/c1-18-14-4-6-15(7-5-14)19-13-3-2-10-17-11-8-16-9-12-17;3-1(4)2(5)6/h4-7,16H,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyBIXNTRFVHZOWFS-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.14
Rot. Bonds4

About 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid

1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid (PubChem CID 2944133) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid
PubChem CID2944133
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid
SMILESCOc1ccc(OCC#CCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2O2.C2H2O4/c1-18-14-4-6-15(7-5-14)19-13-3-2-10-17-11-8-16-9-12-17;3-1(4)2(5)6/h4-7,16H,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyBIXNTRFVHZOWFS-UHFFFAOYSA-N
XLogP0.14
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-{2-[2-(4-Fluorophenoxy)ethoxy]ethyl}piperazine oxalate
CID 2922713
4-Methylphenyl 6-(1-piperazinyl)hexyl ether
CID 23723896
1-[4-(4-Methoxyphenoxy)butyl]-4-methylpiperidine;oxalic acid
CID 24761392
1-[2-(4-Ethoxyphenoxy)ethyl]piperidine oxalate
CID 2922768
4-{2-[2-(4-Ethoxyphenoxy)ethoxy]ethyl}morpholine oxalate
CID 2923074
N-[4-(4-ethoxyphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923530
1-[4-(4-Methoxyphenoxy)-2-butyn-1-yl]-4-methylpiperidine oxalate
CID 2943774
N-(tert-butyl)-4-(4-methoxyphenoxy)-2-butyn-1-amine oxalate
CID 2943846
N-allyl-4-(4-methoxyphenoxy)-2-butyn-1-amine oxalate
CID 2943862
N-allyl-N-[2-(4-isopropoxyphenoxy)ethyl]-2-propen-1-amine oxalate
CID 2944019
[4-(4-Methoxyphenoxy)-2-butyn-1-yl]dipropylamine oxalate
CID 2944150
[4-(4-Methoxyphenoxy)-2-butyn-1-yl](3-methoxypropyl)amine oxalate
CID 2944719

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid?
The IUPAC name of 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid (CID 2944133) is 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid?
The canonical SMILES for 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid is COc1ccc(OCC#CCN2CCNCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid?
The InChIKey is BIXNTRFVHZOWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.C2H2O4/c1-18-14-4-6-15(7-5-14)19-13-3-2-10-17-11-8-16-9-12-17;3-1(4)2(5)6/h4-7,16H,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid?
1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid has a molecular weight of 350.37 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenoxy)but-2-ynyl]piperazine;oxalic acid is sourced from PubChem (CID 2944133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).