1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane

C14H20N2O3 — CID 82091513

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
SMILESc1cc2c(cc1OCCN1CCCNCC1)OCO2
InChIInChI=1S/C14H20N2O3/c1-4-15-5-7-16(6-1)8-9-17-12-2-3-13-14(10-12)19-11-18-13/h2-3,10,15H,1,4-9,11H2
InChIKeyCDQOOJNLXDRXMF-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.09
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane (PubChem CID 82091513) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
PubChem CID82091513
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
SMILESc1cc2c(cc1OCCN1CCCNCC1)OCO2
InChIInChI=1S/C14H20N2O3/c1-4-15-5-7-16(6-1)8-9-17-12-2-3-13-14(10-12)19-11-18-13/h2-3,10,15H,1,4-9,11H2
InChIKeyCDQOOJNLXDRXMF-UHFFFAOYSA-N
XLogP1.09
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane (CID 82091513) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane is c1cc2c(cc1OCCN1CCCNCC1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane?
The InChIKey is CDQOOJNLXDRXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-15-5-7-16(6-1)8-9-17-12-2-3-13-14(10-12)19-11-18-13/h2-3,10,15H,1,4-9,11H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane has a molecular weight of 264.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 82091513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).