carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one

C27H33NO4 — CID 158098913

IUPACcarbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one
SMILESCC(=O)C1CC(N(Cc2ccccc2)Cc2ccccc2)C1.CCC1CC(=O)C1.O=C=O
InChIInChI=1S/C20H23NO.C6H10O.CO2/c1-16(22)19-12-20(13-19)21(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-2-5-3-6(7)4-5;2-1-3/h2-11,19-20H,12-15H2,1H3;5H,2-4H2,1H3;
InChIKeyFPAALDUEYJFFBI-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.85
Rot. Bonds7

About carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one

carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one (PubChem CID 158098913) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one.

Molecular Properties

Compound Namecarbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one
PubChem CID158098913
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Namecarbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one
SMILESCC(=O)C1CC(N(Cc2ccccc2)Cc2ccccc2)C1.CCC1CC(=O)C1.O=C=O
InChIInChI=1S/C20H23NO.C6H10O.CO2/c1-16(22)19-12-20(13-19)21(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-2-5-3-6(7)4-5;2-1-3/h2-11,19-20H,12-15H2,1H3;5H,2-4H2,1H3;
InChIKeyFPAALDUEYJFFBI-UHFFFAOYSA-N
XLogP4.85
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one?
The IUPAC name of carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one (CID 158098913) is carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one.
What is the SMILES notation for carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one?
The canonical SMILES for carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one is CC(=O)C1CC(N(Cc2ccccc2)Cc2ccccc2)C1.CCC1CC(=O)C1.O=C=O.
What is the InChIKey of carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one?
The InChIKey is FPAALDUEYJFFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO.C6H10O.CO2/c1-16(22)19-12-20(13-19)21(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;1-2-5-3-6(7)4-5;2-1-3/h2-11,19-20H,12-15H2,1H3;5H,2-4H2,1H3;.
What are the key properties of carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one?
carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one has a molecular weight of 435.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-[3-(dibenzylamino)cyclobutyl]ethanone;3-ethylcyclobutan-1-one is sourced from PubChem (CID 158098913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).