3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane

C15H20N2O2 — CID 82665857

IUPAC3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane
SMILESCOc1cccc2c(C3CN(C)CCCN3)coc12
InChIInChI=1S/C15H20N2O2/c1-17-8-4-7-16-13(9-17)12-10-19-15-11(12)5-3-6-14(15)18-2/h3,5-6,10,13,16H,4,7-9H2,1-2H3
InChIKeyPSHKHJCJHPYRDG-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.41
Rot. Bonds2

About 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane

3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane (PubChem CID 82665857) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane
PubChem CID82665857
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane
SMILESCOc1cccc2c(C3CN(C)CCCN3)coc12
InChIInChI=1S/C15H20N2O2/c1-17-8-4-7-16-13(9-17)12-10-19-15-11(12)5-3-6-14(15)18-2/h3,5-6,10,13,16H,4,7-9H2,1-2H3
InChIKeyPSHKHJCJHPYRDG-UHFFFAOYSA-N
XLogP2.41
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane?
The IUPAC name of 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane (CID 82665857) is 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane?
The canonical SMILES for 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane is COc1cccc2c(C3CN(C)CCCN3)coc12.
What is the InChIKey of 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane?
The InChIKey is PSHKHJCJHPYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17-8-4-7-16-13(9-17)12-10-19-15-11(12)5-3-6-14(15)18-2/h3,5-6,10,13,16H,4,7-9H2,1-2H3.
What are the key properties of 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane?
3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane has a molecular weight of 260.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1-benzofuran-3-yl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 82665857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).