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

C22H26N2O2 — CID 70697125

IUPAC1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-25-20-9-7-18(8-10-20)16-23-11-4-12-24(14-13-23)17-21-15-19-5-2-3-6-22(19)26-21/h2-3,5-10,15H,4,11-14,16-17H2,1H3
InChIKeyHVRGJRGBUWZYHR-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.15
Rot. Bonds5

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

1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 70697125) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID70697125
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C22H26N2O2/c1-25-20-9-7-18(8-10-20)16-23-11-4-12-24(14-13-23)17-21-15-19-5-2-3-6-22(19)26-21/h2-3,5-10,15H,4,11-14,16-17H2,1H3
InChIKeyHVRGJRGBUWZYHR-UHFFFAOYSA-N
XLogP4.15
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.15
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-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane (CID 70697125) is 1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane is COc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is HVRGJRGBUWZYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-25-20-9-7-18(8-10-20)16-23-11-4-12-24(14-13-23)17-21-15-19-5-2-3-6-22(19)26-21/h2-3,5-10,15H,4,11-14,16-17H2,1H3.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane?
1-(1-benzofuran-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 350.46 g/mol, XLogP of 4.15, 5 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-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 70697125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).