oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine

C21H26N2O6 — CID 2944466

IUPACoxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine
SMILESO=C(O)C(=O)O.c1ccc(COc2ccc(OCCN3CCNCC3)cc2)cc1
InChIInChI=1S/C19H24N2O2.C2H2O4/c1-2-4-17(5-3-1)16-23-19-8-6-18(7-9-19)22-15-14-21-12-10-20-11-13-21;3-1(4)2(5)6/h1-9,20H,10-16H2;(H,3,4)(H,5,6)
InChIKeyLLVDLRSEYCAYDA-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.71
Rot. Bonds7

About oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine

oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine (PubChem CID 2944466) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine
PubChem CID2944466
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nameoxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine
SMILESO=C(O)C(=O)O.c1ccc(COc2ccc(OCCN3CCNCC3)cc2)cc1
InChIInChI=1S/C19H24N2O2.C2H2O4/c1-2-4-17(5-3-1)16-23-19-8-6-18(7-9-19)22-15-14-21-12-10-20-11-13-21;3-1(4)2(5)6/h1-9,20H,10-16H2;(H,3,4)(H,5,6)
InChIKeyLLVDLRSEYCAYDA-UHFFFAOYSA-N
XLogP1.71
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
CID 2944148
oxalic acid;1-[4-(4-phenylphenoxy)butyl]piperazine
CID 2943786
1-[4-(4-ethoxyphenoxy)butyl]piperazine;oxalic acid
CID 2943850
1-[2-(3-ethoxyphenoxy)ethyl]piperazine;oxalic acid
CID 2944385
1-(2-phenylmethoxyethyl)piperazine;dihydrochloride
CID 154704526
1-(3-phenoxypropyl)piperazine
CID 2760351
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
2-(4-phenylmethoxyphenyl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119446523
4-(2-piperazin-1-ylethoxy)benzaldehyde
CID 23009909
2-(1,4-diazepan-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119905944
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
CID 138695504
1-(4-phenylmethoxyphenyl)-2-piperazin-1-ylpropan-1-one
CID 82263325

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine?
The IUPAC name of oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine (CID 2944466) is oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine.
What is the SMILES notation for oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine?
The canonical SMILES for oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine is O=C(O)C(=O)O.c1ccc(COc2ccc(OCCN3CCNCC3)cc2)cc1.
What is the InChIKey of oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine?
The InChIKey is LLVDLRSEYCAYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C2H2O4/c1-2-4-17(5-3-1)16-23-19-8-6-18(7-9-19)22-15-14-21-12-10-20-11-13-21;3-1(4)2(5)6/h1-9,20H,10-16H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine?
oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine has a molecular weight of 402.45 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine is sourced from PubChem (CID 2944466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).