4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one

C22H26N2O3 — CID 10474089

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one
SMILESO=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c25-20(18-6-2-1-3-7-18)9-5-11-23-12-14-24(15-13-23)19-8-4-10-21-22(19)27-17-16-26-21/h1-4,6-8,10H,5,9,11-17H2
InChIKeySBYDNCUVUQOIOI-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.24
Rot. Bonds6

About 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one

4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one (PubChem CID 10474089) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one
PubChem CID10474089
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one
SMILESO=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIInChI=1S/C22H26N2O3/c25-20(18-6-2-1-3-7-18)9-5-11-23-12-14-24(15-13-23)19-8-4-10-21-22(19)27-17-16-26-21/h1-4,6-8,10H,5,9,11-17H2
InChIKeySBYDNCUVUQOIOI-UHFFFAOYSA-N
XLogP3.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one (CID 10474089) is 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one is O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one?
The InChIKey is SBYDNCUVUQOIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20(18-6-2-1-3-7-18)9-5-11-23-12-14-24(15-13-23)19-8-4-10-21-22(19)27-17-16-26-21/h1-4,6-8,10H,5,9,11-17H2.
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one?
4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 10474089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).