[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C23H36N2O4 — CID 26007286

IUPAC[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C23H36N2O4/c1-17-14-18(23(2,3)4)7-8-20(17)29-16-19(26)15-24-9-11-25(12-10-24)22(27)21-6-5-13-28-21/h7-8,14,19,21,26H,5-6,9-13,15-16H2,1-4H3/t19-,21-/m0/s1
InChIKeyMCEMAWAGZIJWCD-FPOVZHCZSA-N
MW404.55 g/mol
LogP2.36
Rot. Bonds6

About [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 26007286) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID26007286
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C23H36N2O4/c1-17-14-18(23(2,3)4)7-8-20(17)29-16-19(26)15-24-9-11-25(12-10-24)22(27)21-6-5-13-28-21/h7-8,14,19,21,26H,5-6,9-13,15-16H2,1-4H3/t19-,21-/m0/s1
InChIKeyMCEMAWAGZIJWCD-FPOVZHCZSA-N
XLogP2.36
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 2508970
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 31085477
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476
cyclopropyl-[4-[(2S)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 52533613
1-(4-tert-butyl-2-methylphenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 110020038
2-[2-hydroxy-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 47021559
1-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-N-methylpyrrolidine-2-carboxamide
CID 86831664
1-(3,4-dimethoxyphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110368785
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 2077821
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
1-(4-tert-butyl-2-methylphenoxy)-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 46557624

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 26007286) is [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1.
What is the InChIKey of [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is MCEMAWAGZIJWCD-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-17-14-18(23(2,3)4)7-8-20(17)29-16-19(26)15-24-9-11-25(12-10-24)22(27)21-6-5-13-28-21/h7-8,14,19,21,26H,5-6,9-13,15-16H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 404.55 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 26007286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).