4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one

C16H22N2O3 — CID 102889619

IUPAC4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
SMILESCCOc1ccc(C(=O)CN2CCCN(C)C(=O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-3-21-14-7-5-13(6-8-14)15(19)11-18-10-4-9-17(2)16(20)12-18/h5-8H,3-4,9-12H2,1-2H3
InChIKeyANYYIJWMAYJDEW-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.43
Rot. Bonds5

About 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one

4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889619) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889619
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
SMILESCCOc1ccc(C(=O)CN2CCCN(C)C(=O)C2)cc1
InChIInChI=1S/C16H22N2O3/c1-3-21-14-7-5-13(6-8-14)15(19)11-18-10-4-9-17(2)16(20)12-18/h5-8H,3-4,9-12H2,1-2H3
InChIKeyANYYIJWMAYJDEW-UHFFFAOYSA-N
XLogP1.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889587
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
1-(4-ethoxyphenyl)-2-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107228038
1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one
CID 102889618
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(4-ethoxyphenyl)ethanone
CID 93026036
1-(4-ethoxyphenyl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114798437
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-(4-ethoxyphenyl)ethanone
CID 104967905
4-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64693041
1-[2-(4-ethoxyphenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928915
1-(4-ethoxyphenyl)-2-(3-methyl-2H-imidazol-1-yl)ethanone;hydrobromide
CID 173395195
2-(4-ethoxyphenyl)-1-[4-[2-(4-ethylphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 110366779

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one (CID 102889619) is 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one is CCOc1ccc(C(=O)CN2CCCN(C)C(=O)C2)cc1.
What is the InChIKey of 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is ANYYIJWMAYJDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-21-14-7-5-13(6-8-14)15(19)11-18-10-4-9-17(2)16(20)12-18/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 290.36 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).