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

C16H24N2O2 — CID 64930962

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine
SMILESCC1CNC(C)(C)CN1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H24N2O2/c1-12-10-17-16(2,3)11-18(12)13-5-6-14-15(9-13)20-8-4-7-19-14/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3
InChIKeyZRURUHNPOKFXSK-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.42
Rot. Bonds1

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine (PubChem CID 64930962) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine
PubChem CID64930962
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine
SMILESCC1CNC(C)(C)CN1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H24N2O2/c1-12-10-17-16(2,3)11-18(12)13-5-6-14-15(9-13)20-8-4-7-19-14/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3
InChIKeyZRURUHNPOKFXSK-UHFFFAOYSA-N
XLogP2.42
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine (CID 64930962) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine is CC1CNC(C)(C)CN1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine?
The InChIKey is ZRURUHNPOKFXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-10-17-16(2,3)11-18(12)13-5-6-14-15(9-13)20-8-4-7-19-14/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine has a molecular weight of 276.38 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5,5-trimethylpiperazine is sourced from PubChem (CID 64930962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).