[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid

C26H34N2O7 — CID 2975427

IUPAC[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H32N2O3.C2H2O4/c1-24(2,3)20-9-11-22(12-10-20)29-18-21(27)17-25-13-15-26(16-14-25)23(28)19-7-5-4-6-8-19;3-1(4)2(5)6/h4-12,21,27H,13-18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLUDDFEQOIKVYIY-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.34
Rot. Bonds6

About [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid

[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid (PubChem CID 2975427) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid
PubChem CID2975427
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Name[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H32N2O3.C2H2O4/c1-24(2,3)20-9-11-22(12-10-20)29-18-21(27)17-25-13-15-26(16-14-25)23(28)19-7-5-4-6-8-19;3-1(4)2(5)6/h4-12,21,27H,13-18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyLUDDFEQOIKVYIY-UHFFFAOYSA-N
XLogP2.34
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid (CID 2975427) is [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid is CC(C)(C)c1ccc(OCC(O)CN2CCN(C(=O)c3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
The InChIKey is LUDDFEQOIKVYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3.C2H2O4/c1-24(2,3)20-9-11-22(12-10-20)29-18-21(27)17-25-13-15-26(16-14-25)23(28)19-7-5-4-6-8-19;3-1(4)2(5)6/h4-12,21,27H,13-18H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid?
[4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid has a molecular weight of 486.57 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 2975427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).