1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane

C18H22N4O3 — CID 22036455

IUPAC1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane
SMILESc1ccc2c(c1)OCC(COc1nccnc1N1CCCNCC1)O2
InChIInChI=1S/C18H22N4O3/c1-2-5-16-15(4-1)23-12-14(25-16)13-24-18-17(20-7-8-21-18)22-10-3-6-19-9-11-22/h1-2,4-5,7-8,14,19H,3,6,9-13H2
InChIKeyZCEJWOSDIWQJJR-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.50
Rot. Bonds4

About 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane

1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane (PubChem CID 22036455) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane
PubChem CID22036455
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane
SMILESc1ccc2c(c1)OCC(COc1nccnc1N1CCCNCC1)O2
InChIInChI=1S/C18H22N4O3/c1-2-5-16-15(4-1)23-12-14(25-16)13-24-18-17(20-7-8-21-18)22-10-3-6-19-9-11-22/h1-2,4-5,7-8,14,19H,3,6,9-13H2
InChIKeyZCEJWOSDIWQJJR-UHFFFAOYSA-N
XLogP1.50
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane (CID 22036455) is 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane is c1ccc2c(c1)OCC(COc1nccnc1N1CCCNCC1)O2.
What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane?
The InChIKey is ZCEJWOSDIWQJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-5-16-15(4-1)23-12-14(25-16)13-24-18-17(20-7-8-21-18)22-10-3-6-19-9-11-22/h1-2,4-5,7-8,14,19H,3,6,9-13H2.
What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane?
1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane has a molecular weight of 342.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyrazin-2-yl]-1,4-diazepane is sourced from PubChem (CID 22036455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).