1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone

C20H22N2O3 — CID 40514404

IUPAC1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22N2O3/c1-15(23)17-3-5-18(6-4-17)22-10-8-21(9-11-22)13-16-2-7-19-20(12-16)25-14-24-19/h2-7,12H,8-11,13-14H2,1H3
InChIKeyZCAZCKQJTNGNQY-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.94
Rot. Bonds4

About 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 40514404) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone
PubChem CID40514404
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22N2O3/c1-15(23)17-3-5-18(6-4-17)22-10-8-21(9-11-22)13-16-2-7-19-20(12-16)25-14-24-19/h2-7,12H,8-11,13-14H2,1H3
InChIKeyZCAZCKQJTNGNQY-UHFFFAOYSA-N
XLogP2.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone (CID 40514404) is 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is ZCAZCKQJTNGNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-15(23)17-3-5-18(6-4-17)22-10-8-21(9-11-22)13-16-2-7-19-20(12-16)25-14-24-19/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 338.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 40514404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).