3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one

C25H30N2O4 — CID 10093716

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C25H30N2O4/c28-24(25(29,21-7-4-8-21)20-5-2-1-3-6-20)17-27-13-11-26(12-14-27)16-19-9-10-22-23(15-19)31-18-30-22/h1-3,5-6,9-10,15,21,29H,4,7-8,11-14,16-18H2
InChIKeyKRGPOQLBUHXBHB-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.79
Rot. Bonds7

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one (PubChem CID 10093716) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
PubChem CID10093716
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)C(O)(c1ccccc1)C1CCC1
InChIInChI=1S/C25H30N2O4/c28-24(25(29,21-7-4-8-21)20-5-2-1-3-6-20)17-27-13-11-26(12-14-27)16-19-9-10-22-23(15-19)31-18-30-22/h1-3,5-6,9-10,15,21,29H,4,7-8,11-14,16-18H2
InChIKeyKRGPOQLBUHXBHB-UHFFFAOYSA-N
XLogP2.79
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one (CID 10093716) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)C(O)(c1ccccc1)C1CCC1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
The InChIKey is KRGPOQLBUHXBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-24(25(29,21-7-4-8-21)20-5-2-1-3-6-20)17-27-13-11-26(12-14-27)16-19-9-10-22-23(15-19)31-18-30-22/h1-3,5-6,9-10,15,21,29H,4,7-8,11-14,16-18H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one has a molecular weight of 422.53 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-cyclobutyl-1-hydroxy-1-phenylpropan-2-one is sourced from PubChem (CID 10093716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).