1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one

C21H26N2O3 — CID 72914822

IUPAC1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccc(O)cc1)N1CCN(Cc2ccccc2)CC(O)C1
InChIInChI=1S/C21H26N2O3/c24-19-9-6-17(7-10-19)8-11-21(26)23-13-12-22(15-20(25)16-23)14-18-4-2-1-3-5-18/h1-7,9-10,20,24-25H,8,11-16H2
InChIKeyODBHJPDFQDZIRE-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.03
Rot. Bonds5

About 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one

1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 72914822) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
PubChem CID72914822
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccc(O)cc1)N1CCN(Cc2ccccc2)CC(O)C1
InChIInChI=1S/C21H26N2O3/c24-19-9-6-17(7-10-19)8-11-21(26)23-13-12-22(15-20(25)16-23)14-18-4-2-1-3-5-18/h1-7,9-10,20,24-25H,8,11-16H2
InChIKeyODBHJPDFQDZIRE-UHFFFAOYSA-N
XLogP2.03
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one (CID 72914822) is 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one is O=C(CCc1ccc(O)cc1)N1CCN(Cc2ccccc2)CC(O)C1.
What is the InChIKey of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is ODBHJPDFQDZIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c24-19-9-6-17(7-10-19)8-11-21(26)23-13-12-22(15-20(25)16-23)14-18-4-2-1-3-5-18/h1-7,9-10,20,24-25H,8,11-16H2.
What are the key properties of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one?
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 72914822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).