1-(2-anilinoacetyl)-1,4-diazepan-5-one

C13H17N3O2 — CID 63004979

IUPAC1-(2-anilinoacetyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CNc2ccccc2)CCN1
InChIInChI=1S/C13H17N3O2/c17-12-6-8-16(9-7-14-12)13(18)10-15-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,14,17)
InChIKeyXTERZTBKXRKHQL-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.45
Rot. Bonds3

About 1-(2-anilinoacetyl)-1,4-diazepan-5-one

1-(2-anilinoacetyl)-1,4-diazepan-5-one (PubChem CID 63004979) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(2-anilinoacetyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-anilinoacetyl)-1,4-diazepan-5-one
PubChem CID63004979
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(2-anilinoacetyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CNc2ccccc2)CCN1
InChIInChI=1S/C13H17N3O2/c17-12-6-8-16(9-7-14-12)13(18)10-15-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,14,17)
InChIKeyXTERZTBKXRKHQL-UHFFFAOYSA-N
XLogP0.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-anilinoacetyl)piperazine-2,6-dione
CID 66084598
1-[2-(4-phenylphenyl)acetyl]-1,4-diazepan-5-one
CID 71943621
1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one
CID 62045555
1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 45228203
methyl 4-(2-anilinoacetyl)piperazine-1-carboxylate
CID 61042223
2-anilino-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103812443
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
2-anilino-1-(4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119703042
N-[(1S)-1,2-diphenylethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95306843
1-[2-(2-methylindol-1-yl)acetyl]-1,4-diazepan-5-one
CID 62046950
4-[2-[3-(2,3-dihydroindole-1-carbonyl)anilino]acetyl]piperazin-2-one
CID 60607708

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilinoacetyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-anilinoacetyl)-1,4-diazepan-5-one (CID 63004979) is 1-(2-anilinoacetyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-anilinoacetyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-anilinoacetyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)CNc2ccccc2)CCN1.
What is the InChIKey of 1-(2-anilinoacetyl)-1,4-diazepan-5-one?
The InChIKey is XTERZTBKXRKHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-12-6-8-16(9-7-14-12)13(18)10-15-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,14,17).
What are the key properties of 1-(2-anilinoacetyl)-1,4-diazepan-5-one?
1-(2-anilinoacetyl)-1,4-diazepan-5-one has a molecular weight of 247.30 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilinoacetyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63004979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).