2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone

C21H34N2O2 — CID 22104710

IUPAC2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone
SMILESCOc1c(CC(=O)C2CNCCN2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-20(2,3)15-10-14(11-18(24)17-13-22-8-9-23-17)19(25-7)16(12-15)21(4,5)6/h10,12,17,22-23H,8-9,11,13H2,1-7H3
InChIKeyANRMLFIJLUDBRZ-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.96
Rot. Bonds4

About 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone

2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone (PubChem CID 22104710) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone
PubChem CID22104710
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone
SMILESCOc1c(CC(=O)C2CNCCN2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H34N2O2/c1-20(2,3)15-10-14(11-18(24)17-13-22-8-9-23-17)19(25-7)16(12-15)21(4,5)6/h10,12,17,22-23H,8-9,11,13H2,1-7H3
InChIKeyANRMLFIJLUDBRZ-UHFFFAOYSA-N
XLogP2.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone?
The IUPAC name of 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone (CID 22104710) is 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone.
What is the SMILES notation for 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone?
The canonical SMILES for 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone is COc1c(CC(=O)C2CNCCN2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone?
The InChIKey is ANRMLFIJLUDBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-20(2,3)15-10-14(11-18(24)17-13-22-8-9-23-17)19(25-7)16(12-15)21(4,5)6/h10,12,17,22-23H,8-9,11,13H2,1-7H3.
What are the key properties of 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone?
2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone has a molecular weight of 346.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-2-methoxyphenyl)-1-piperazin-2-ylethanone is sourced from PubChem (CID 22104710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).