1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine

C21H24N2O2 — CID 15839395

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine
SMILESc1ccc2c(c1)CC2CN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H24N2O2/c1-2-4-19-16(3-1)13-17(19)15-22-7-9-23(10-8-22)18-5-6-20-21(14-18)25-12-11-24-20/h1-6,14,17H,7-13,15H2
InChIKeyKLXNLUMZVHTHPQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.92
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine (PubChem CID 15839395) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine
PubChem CID15839395
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine
SMILESc1ccc2c(c1)CC2CN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H24N2O2/c1-2-4-19-16(3-1)13-17(19)15-22-7-9-23(10-8-22)18-5-6-20-21(14-18)25-12-11-24-20/h1-6,14,17H,7-13,15H2
InChIKeyKLXNLUMZVHTHPQ-UHFFFAOYSA-N
XLogP2.92
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine (CID 15839395) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine is c1ccc2c(c1)CC2CN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine?
The InChIKey is KLXNLUMZVHTHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-4-19-16(3-1)13-17(19)15-22-7-9-23(10-8-22)18-5-6-20-21(14-18)25-12-11-24-20/h1-6,14,17H,7-13,15H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine has a molecular weight of 336.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine is sourced from PubChem (CID 15839395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).