6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

C16H24N2O3 — CID 115282428

IUPAC6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESCC(C)(C)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)18-6-4-17(5-7-18)10-12-8-14-15(9-13(12)19)21-11-20-14/h8-9,19H,4-7,10-11H2,1-3H3
InChIKeyPJPGEJCMNKMGQX-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.04
Rot. Bonds2

About 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 115282428) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID115282428
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESCC(C)(C)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)18-6-4-17(5-7-18)10-12-8-14-15(9-13(12)19)21-11-20-14/h8-9,19H,4-7,10-11H2,1-3H3
InChIKeyPJPGEJCMNKMGQX-UHFFFAOYSA-N
XLogP2.04
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol (CID 115282428) is 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol is CC(C)(C)N1CCN(Cc2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is PJPGEJCMNKMGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)18-6-4-17(5-7-18)10-12-8-14-15(9-13(12)19)21-11-20-14/h8-9,19H,4-7,10-11H2,1-3H3.
What are the key properties of 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 292.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 115282428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).