5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane

C14H20N2O2 — CID 82623051

IUPAC5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane
SMILESCN1CCNC(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C14H20N2O2/c1-16-7-5-12(15-6-8-16)11-3-2-4-13-14(11)18-10-9-17-13/h2-4,12,15H,5-10H2,1H3
InChIKeyJYSRQOSMGQICAL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.42
Rot. Bonds1

About 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane

5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane (PubChem CID 82623051) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane
PubChem CID82623051
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane
SMILESCN1CCNC(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C14H20N2O2/c1-16-7-5-12(15-6-8-16)11-3-2-4-13-14(11)18-10-9-17-13/h2-4,12,15H,5-10H2,1H3
InChIKeyJYSRQOSMGQICAL-UHFFFAOYSA-N
XLogP1.42
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane (CID 82623051) is 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane is CN1CCNC(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane?
The InChIKey is JYSRQOSMGQICAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16-7-5-12(15-6-8-16)11-3-2-4-13-14(11)18-10-9-17-13/h2-4,12,15H,5-10H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane?
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane has a molecular weight of 248.33 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 82623051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).