1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one

C22H26N2O3 — CID 4144709

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-17(19-5-3-2-4-6-19)13-22(25)24-11-9-23(10-12-24)15-18-7-8-20-21(14-18)27-16-26-20/h2-8,14,17H,9-13,15-16H2,1H3
InChIKeyJTWGWRPXMBWYCB-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 4144709) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one
PubChem CID4144709
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-17(19-5-3-2-4-6-19)13-22(25)24-11-9-23(10-12-24)15-18-7-8-20-21(14-18)27-16-26-20/h2-8,14,17H,9-13,15-16H2,1H3
InChIKeyJTWGWRPXMBWYCB-UHFFFAOYSA-N
XLogP3.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one (CID 4144709) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one is CC(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is JTWGWRPXMBWYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-17(19-5-3-2-4-6-19)13-22(25)24-11-9-23(10-12-24)15-18-7-8-20-21(14-18)27-16-26-20/h2-8,14,17H,9-13,15-16H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 4144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).