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

C15H20N2O2 — CID 65366728

IUPAC4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)C(C)N2CCCNC(=O)C2)cc1
InChIInChI=1S/C15H20N2O2/c1-11-4-6-13(7-5-11)15(19)12(2)17-9-3-8-16-14(18)10-17/h4-7,12H,3,8-10H2,1-2H3,(H,16,18)
InChIKeyBISZGLOIJYXGNH-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.39
Rot. Bonds3

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

4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one (PubChem CID 65366728) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one
PubChem CID65366728
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)C(C)N2CCCNC(=O)C2)cc1
InChIInChI=1S/C15H20N2O2/c1-11-4-6-13(7-5-11)15(19)12(2)17-9-3-8-16-14(18)10-17/h4-7,12H,3,8-10H2,1-2H3,(H,16,18)
InChIKeyBISZGLOIJYXGNH-UHFFFAOYSA-N
XLogP1.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxypiperidin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62035237
3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid
CID 65366616
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
1-(4-methylphenyl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66391753
1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-5-one
CID 63003643
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-2-one
CID 134062732
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(4-methylphenyl)propan-1-one
CID 79943973
1-(4-methylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63634280
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
4-[1-(4-ethylphenyl)-1-oxopropan-2-yl]-1-methyl-1,4-diazepan-2-one
CID 102889589
(2R)-N-(4-methylphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 2657072
4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one
CID 8549432

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one (CID 65366728) is 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one is Cc1ccc(C(=O)C(C)N2CCCNC(=O)C2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one?
The InChIKey is BISZGLOIJYXGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-4-6-13(7-5-11)15(19)12(2)17-9-3-8-16-14(18)10-17/h4-7,12H,3,8-10H2,1-2H3,(H,16,18).
What are the key properties of 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one?
4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one has a molecular weight of 260.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)-1-oxopropan-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).