1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane

C23H28N2O2 — CID 70682496

IUPAC1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C23H28N2O2/c1-2-26-21-10-8-19(9-11-21)17-24-12-5-13-25(15-14-24)18-22-16-20-6-3-4-7-23(20)27-22/h3-4,6-11,16H,2,5,12-15,17-18H2,1H3
InChIKeyOLDRRRUEILCXFX-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.54
Rot. Bonds6

About 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane

1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 70682496) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane
PubChem CID70682496
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C23H28N2O2/c1-2-26-21-10-8-19(9-11-21)17-24-12-5-13-25(15-14-24)18-22-16-20-6-3-4-7-23(20)27-22/h3-4,6-11,16H,2,5,12-15,17-18H2,1H3
InChIKeyOLDRRRUEILCXFX-UHFFFAOYSA-N
XLogP4.54
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane (CID 70682496) is 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane is CCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is OLDRRRUEILCXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-2-26-21-10-8-19(9-11-21)17-24-12-5-13-25(15-14-24)18-22-16-20-6-3-4-7-23(20)27-22/h3-4,6-11,16H,2,5,12-15,17-18H2,1H3.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane?
1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 364.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-4-[(4-ethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 70682496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).