oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine

C24H32N2O5 — CID 2943776

IUPACoxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine
SMILESCC(C)(c1ccccc1)c1ccc(OCCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2O.C2H2O4/c1-22(2,19-7-4-3-5-8-19)20-9-11-21(12-10-20)25-18-6-15-24-16-13-23-14-17-24;3-1(4)2(5)6/h3-5,7-12,23H,6,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyONLUJSVNPQOYEM-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.84
Rot. Bonds7

About oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine

oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine (PubChem CID 2943776) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine.

Molecular Properties

Compound Nameoxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine
PubChem CID2943776
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nameoxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine
SMILESCC(C)(c1ccccc1)c1ccc(OCCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2O.C2H2O4/c1-22(2,19-7-4-3-5-8-19)20-9-11-21(12-10-20)25-18-6-15-24-16-13-23-14-17-24;3-1(4)2(5)6/h3-5,7-12,23H,6,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyONLUJSVNPQOYEM-UHFFFAOYSA-N
XLogP2.84
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.84
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 oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine?
The IUPAC name of oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine (CID 2943776) is oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine.
What is the SMILES notation for oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine?
The canonical SMILES for oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine is CC(C)(c1ccccc1)c1ccc(OCCCN2CCNCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine?
The InChIKey is ONLUJSVNPQOYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O.C2H2O4/c1-22(2,19-7-4-3-5-8-19)20-9-11-21(12-10-20)25-18-6-15-24-16-13-23-14-17-24;3-1(4)2(5)6/h3-5,7-12,23H,6,13-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine?
oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine has a molecular weight of 428.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine is sourced from PubChem (CID 2943776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).