oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine

C22H28N2O6 — CID 2944148

IUPACoxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
SMILESO=C(O)C(=O)O.c1ccc(COc2ccc(OCCCN3CCNCC3)cc2)cc1
InChIInChI=1S/C20H26N2O2.C2H2O4/c1-2-5-18(6-3-1)17-24-20-9-7-19(8-10-20)23-16-4-13-22-14-11-21-12-15-22;3-1(4)2(5)6/h1-3,5-10,21H,4,11-17H2;(H,3,4)(H,5,6)
InChIKeyKPDUTNUCCKHVGS-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.10
Rot. Bonds8

About oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine

oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine (PubChem CID 2944148) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
PubChem CID2944148
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Nameoxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine
SMILESO=C(O)C(=O)O.c1ccc(COc2ccc(OCCCN3CCNCC3)cc2)cc1
InChIInChI=1S/C20H26N2O2.C2H2O4/c1-2-5-18(6-3-1)17-24-20-9-7-19(8-10-20)23-16-4-13-22-14-11-21-12-15-22;3-1(4)2(5)6/h1-3,5-10,21H,4,11-17H2;(H,3,4)(H,5,6)
InChIKeyKPDUTNUCCKHVGS-UHFFFAOYSA-N
XLogP2.10
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine
CID 2944466
oxalic acid;1-[4-(4-phenylphenoxy)butyl]piperazine
CID 2943786
1-(3-phenoxypropyl)piperazine
CID 2760351
1-[4-(4-ethoxyphenoxy)butyl]piperazine;oxalic acid
CID 2943850
1-(2-phenylmethoxyethyl)piperazine;dihydrochloride
CID 154704526
1-[4-[4-(2-phenylpropan-2-yl)phenoxy]butyl]piperazine
CID 2195083
2-(4-phenylmethoxyphenyl)-N-(2-piperazin-1-ylethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119446523
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
CID 40800660
2-(1,4-diazepan-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119905944

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine?
The IUPAC name of oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine (CID 2944148) is oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine.
What is the SMILES notation for oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine?
The canonical SMILES for oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine is O=C(O)C(=O)O.c1ccc(COc2ccc(OCCCN3CCNCC3)cc2)cc1.
What is the InChIKey of oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine?
The InChIKey is KPDUTNUCCKHVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.C2H2O4/c1-2-5-18(6-3-1)17-24-20-9-7-19(8-10-20)23-16-4-13-22-14-11-21-12-15-22;3-1(4)2(5)6/h1-3,5-10,21H,4,11-17H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine?
oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine has a molecular weight of 416.47 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[3-(4-phenylmethoxyphenoxy)propyl]piperazine is sourced from PubChem (CID 2944148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).