ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate

C21H32N2O4 — CID 66751254

IUPACethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(c2ccc(C(C)(C)O)cc2C(C)(C)C)CC1
InChIInChI=1S/C21H32N2O4/c1-7-27-19(25)18(24)23-12-10-22(11-13-23)17-9-8-15(21(5,6)26)14-16(17)20(2,3)4/h8-9,14,26H,7,10-13H2,1-6H3
InChIKeyZHLFEANBCBRRHA-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.42
Rot. Bonds3

About ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate (PubChem CID 66751254) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate
PubChem CID66751254
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(c2ccc(C(C)(C)O)cc2C(C)(C)C)CC1
InChIInChI=1S/C21H32N2O4/c1-7-27-19(25)18(24)23-12-10-22(11-13-23)17-9-8-15(21(5,6)26)14-16(17)20(2,3)4/h8-9,14,26H,7,10-13H2,1-6H3
InChIKeyZHLFEANBCBRRHA-UHFFFAOYSA-N
XLogP2.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate (CID 66751254) is ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(c2ccc(C(C)(C)O)cc2C(C)(C)C)CC1.
What is the InChIKey of ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate?
The InChIKey is ZHLFEANBCBRRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-7-27-19(25)18(24)23-12-10-22(11-13-23)17-9-8-15(21(5,6)26)14-16(17)20(2,3)4/h8-9,14,26H,7,10-13H2,1-6H3.
What are the key properties of ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 376.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-tert-butyl-4-(2-hydroxypropan-2-yl)phenyl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 66751254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).