1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine

C20H23FN2O3 — CID 56926585

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIInChI=1S/C20H23FN2O3/c1-24-19-12-15(2-4-17(19)21)14-22-6-8-23(9-7-22)16-3-5-18-20(13-16)26-11-10-25-18/h2-5,12-13H,6-11,14H2,1H3
InChIKeyOSBMHRHGAFUBCG-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.93
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine (PubChem CID 56926585) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine
PubChem CID56926585
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F
InChIInChI=1S/C20H23FN2O3/c1-24-19-12-15(2-4-17(19)21)14-22-6-8-23(9-7-22)16-3-5-18-20(13-16)26-11-10-25-18/h2-5,12-13H,6-11,14H2,1H3
InChIKeyOSBMHRHGAFUBCG-UHFFFAOYSA-N
XLogP2.93
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine (CID 56926585) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine is COc1cc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)ccc1F.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine?
The InChIKey is OSBMHRHGAFUBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-24-19-12-15(2-4-17(19)21)14-22-6-8-23(9-7-22)16-3-5-18-20(13-16)26-11-10-25-18/h2-5,12-13H,6-11,14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine has a molecular weight of 358.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 56926585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).