1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine

C13H18N2O2 — CID 20785253

IUPAC1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
SMILESc1cc2c(cc1N1CCNCC1)COCCO2
InChIInChI=1S/C13H18N2O2/c1-2-13-11(10-16-7-8-17-13)9-12(1)15-5-3-14-4-6-15/h1-2,9,14H,3-8,10H2
InChIKeyMHXUWNIJCSQPIU-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.01
Rot. Bonds1

About 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine

1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine (PubChem CID 20785253) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
PubChem CID20785253
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
SMILESc1cc2c(cc1N1CCNCC1)COCCO2
InChIInChI=1S/C13H18N2O2/c1-2-13-11(10-16-7-8-17-13)9-12(1)15-5-3-14-4-6-15/h1-2,9,14H,3-8,10H2
InChIKeyMHXUWNIJCSQPIU-UHFFFAOYSA-N
XLogP1.01
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine (CID 20785253) is 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine is c1cc2c(cc1N1CCNCC1)COCCO2.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine?
The InChIKey is MHXUWNIJCSQPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-13-11(10-16-7-8-17-13)9-12(1)15-5-3-14-4-6-15/h1-2,9,14H,3-8,10H2.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine?
1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine has a molecular weight of 234.30 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine is sourced from PubChem (CID 20785253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).