6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione

C16H18N2O3 — CID 11108912

IUPAC6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCC1C2C(=O)N(CC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C16H18N2O3/c1-2-3-9-12-14-15(20)17(16(21)18(12)14)10-13(19)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3
InChIKeyDARBMIYZYIJVEF-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.07
Rot. Bonds6

About 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione

6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 11108912) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione
PubChem CID11108912
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCCC1C2C(=O)N(CC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C16H18N2O3/c1-2-3-9-12-14-15(20)17(16(21)18(12)14)10-13(19)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3
InChIKeyDARBMIYZYIJVEF-UHFFFAOYSA-N
XLogP2.07
TPSA57.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethyl-3-phenacyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64688348
1-phenacylpyrrolidine-2,5-dione
CID 717114
didecyl-[2-[(2,6-dioxo-1-phenacylpiperidin-3-yl)amino]-2-oxoethyl]-methylazanium iodide
CID 129113165
1,3-diphenacyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73265092
N-(2,6-dioxo-1-phenacylpiperidin-3-yl)propanamide
CID 144975524
N-(2,6-dioxo-1-phenacylpiperidin-3-yl)-2-[di(tetradecyl)amino]acetamide
CID 140786015
6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413533
1-benzyl-3-[2-(4-butylphenyl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7820036
ethane;1-phenylpentan-1-one
CID 143728184
6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281377
1-phenylheptadecan-1-one
CID 577626
(5R)-5-(2-methylsulfonylethyl)-3-phenacylimidazolidine-2,4-dione
CID 9166115

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione (CID 11108912) is 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione is CCCCC1C2C(=O)N(CC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is DARBMIYZYIJVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-3-9-12-14-15(20)17(16(21)18(12)14)10-13(19)11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3.
What are the key properties of 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione?
6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 286.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-phenacyl-1,3-diazabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 11108912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).