4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one

C15H20N2O3 — CID 62896074

IUPAC4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
SMILESCc1ccc(C)c(OCC(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C15H20N2O3/c1-11-4-5-12(2)13(8-11)20-10-15(19)17-7-3-6-16-14(18)9-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,18)
InChIKeyGYQZBYJFHAZTJF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.03
Rot. Bonds3

About 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one

4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one (PubChem CID 62896074) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
PubChem CID62896074
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
SMILESCc1ccc(C)c(OCC(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C15H20N2O3/c1-11-4-5-12(2)13(8-11)20-10-15(19)17-7-3-6-16-14(18)9-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,18)
InChIKeyGYQZBYJFHAZTJF-UHFFFAOYSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62897014
2-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 62896297
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62898366
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
4-[2-(2-nitrophenoxy)acetyl]-1,4-diazepan-2-one
CID 62897600
4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one
CID 47006993
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 120660261
4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-2-one
CID 65361106
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
4-[3-(2,5-dimethylphenoxy)propyl]piperazin-2-one
CID 8548656

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one (CID 62896074) is 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one is Cc1ccc(C)c(OCC(=O)N2CCCNC(=O)C2)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one?
The InChIKey is GYQZBYJFHAZTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-4-5-12(2)13(8-11)20-10-15(19)17-7-3-6-16-14(18)9-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,18).
What are the key properties of 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one?
4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one has a molecular weight of 276.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62896074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).