1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one

C16H22N2O2 — CID 63003643

IUPAC1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one
SMILESCCc1ccc(C(=O)C(C)N2CCNC(=O)CC2)cc1
InChIInChI=1S/C16H22N2O2/c1-3-13-4-6-14(7-5-13)16(20)12(2)18-10-8-15(19)17-9-11-18/h4-7,12H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyHOEAGHFTDJYNJK-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.64
Rot. Bonds4

About 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one

1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one (PubChem CID 63003643) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one
PubChem CID63003643
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one
SMILESCCc1ccc(C(=O)C(C)N2CCNC(=O)CC2)cc1
InChIInChI=1S/C16H22N2O2/c1-3-13-4-6-14(7-5-13)16(20)12(2)18-10-8-15(19)17-9-11-18/h4-7,12H,3,8-11H2,1-2H3,(H,17,19)
InChIKeyHOEAGHFTDJYNJK-UHFFFAOYSA-N
XLogP1.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442
1-(4-ethylphenyl)-2-(4-methylpiperidin-1-yl)propan-1-one
CID 43228135
3-ethyl-4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]piperazin-2-one
CID 63601850
4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1-methyl-1,4-diazepan-2-one
CID 102889589
1-(4-ethylphenyl)-2-(2-methylmorpholin-4-yl)propan-1-one
CID 43794581
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one
CID 65366728
1-(4-ethylphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81204702
1-(4-ethylphenyl)-2-ethylsulfinylpropan-1-one
CID 64639873
4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]morpholine-2-carbonitrile
CID 79674302
1-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 43797171
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one (CID 63003643) is 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one is CCc1ccc(C(=O)C(C)N2CCNC(=O)CC2)cc1.
What is the InChIKey of 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is HOEAGHFTDJYNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-13-4-6-14(7-5-13)16(20)12(2)18-10-8-15(19)17-9-11-18/h4-7,12H,3,8-11H2,1-2H3,(H,17,19).
What are the key properties of 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one?
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 274.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 63003643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).