4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one

C20H23ClN2O2 — CID 24733010

IUPAC4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCOc2ccc(Cl)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C20H23ClN2O2/c21-18-6-8-19(9-7-18)25-15-14-22-11-10-20(24)23(13-12-22)16-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyTVVHFLYNDKTULK-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.45
Rot. Bonds6

About 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one

4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one (PubChem CID 24733010) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one
PubChem CID24733010
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCOc2ccc(Cl)cc2)CCN1Cc1ccccc1
InChIInChI=1S/C20H23ClN2O2/c21-18-6-8-19(9-7-18)25-15-14-22-11-10-20(24)23(13-12-22)16-17-4-2-1-3-5-17/h1-9H,10-16H2
InChIKeyTVVHFLYNDKTULK-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-4-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 24733013
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-phenoxyethyl)-1,4-diazepan-5-one
CID 24733249
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
N-benzyl-2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetamide
CID 9260179
1-[2-(4-chlorophenyl)sulfonylethyl]-4-(2-phenoxyethyl)piperazine
CID 39746922
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
6-chloro-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 110456922
4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 34704521
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 78789988
4-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34704622
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one (CID 24733010) is 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one is O=C1CCN(CCOc2ccc(Cl)cc2)CCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one?
The InChIKey is TVVHFLYNDKTULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c21-18-6-8-19(9-7-18)25-15-14-22-11-10-20(24)23(13-12-22)16-17-4-2-1-3-5-17/h1-9H,10-16H2.
What are the key properties of 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one?
4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one has a molecular weight of 358.87 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(4-chlorophenoxy)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).