(3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C20H25N3O2 — CID 46914575

IUPAC(3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1O
InChIInChI=1S/C20H25N3O2/c1-20(2,3)16-14-15(7-8-17(16)24)19(25)23-12-10-22(11-13-23)18-6-4-5-9-21-18/h4-9,14,24H,10-13H2,1-3H3
InChIKeyLRGMTNGXACHGNK-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.05
Rot. Bonds2

About (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 46914575) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID46914575
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1O
InChIInChI=1S/C20H25N3O2/c1-20(2,3)16-14-15(7-8-17(16)24)19(25)23-12-10-22(11-13-23)18-6-4-5-9-21-18/h4-9,14,24H,10-13H2,1-3H3
InChIKeyLRGMTNGXACHGNK-UHFFFAOYSA-N
XLogP3.05
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 46914575) is (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is CC(C)(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1O.
What is the InChIKey of (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is LRGMTNGXACHGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20(2,3)16-14-15(7-8-17(16)24)19(25)23-12-10-22(11-13-23)18-6-4-5-9-21-18/h4-9,14,24H,10-13H2,1-3H3.
What are the key properties of (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 339.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46914575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).