2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol

C19H30N2O3 — CID 3040905

IUPAC2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)(C)c1ccc2c(c1)OCC(CN1CCNC(CCO)C1)O2
InChIInChI=1S/C19H30N2O3/c1-19(2,3)14-4-5-17-18(10-14)23-13-16(24-17)12-21-8-7-20-15(11-21)6-9-22/h4-5,10,15-16,20,22H,6-9,11-13H2,1-3H3
InChIKeyLKYMQLRUSHUJSE-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.78
Rot. Bonds4

About 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol

2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 3040905) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol
PubChem CID3040905
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)(C)c1ccc2c(c1)OCC(CN1CCNC(CCO)C1)O2
InChIInChI=1S/C19H30N2O3/c1-19(2,3)14-4-5-17-18(10-14)23-13-16(24-17)12-21-8-7-20-15(11-21)6-9-22/h4-5,10,15-16,20,22H,6-9,11-13H2,1-3H3
InChIKeyLKYMQLRUSHUJSE-UHFFFAOYSA-N
XLogP1.78
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol (CID 3040905) is 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol is CC(C)(C)c1ccc2c(c1)OCC(CN1CCNC(CCO)C1)O2.
What is the InChIKey of 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is LKYMQLRUSHUJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,3)14-4-5-17-18(10-14)23-13-16(24-17)12-21-8-7-20-15(11-21)6-9-22/h4-5,10,15-16,20,22H,6-9,11-13H2,1-3H3.
What are the key properties of 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol?
2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 334.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-tert-butyl-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 3040905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).