6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione

C27H27NO3 — CID 59928499

IUPAC6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione
SMILESCCC1(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)CC(=O)CC(=O)O1
InChIInChI=1S/C27H27NO3/c1-2-27(18-25(29)17-26(30)31-27)23-14-9-15-24(16-23)28(19-21-10-5-3-6-11-21)20-22-12-7-4-8-13-22/h3-16H,2,17-20H2,1H3
InChIKeyRCBWAPPNXUOAIE-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.40
Rot. Bonds7

About 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione

6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione (PubChem CID 59928499) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione.

Molecular Properties

Compound Name6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione
PubChem CID59928499
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione
SMILESCCC1(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)CC(=O)CC(=O)O1
InChIInChI=1S/C27H27NO3/c1-2-27(18-25(29)17-26(30)31-27)23-14-9-15-24(16-23)28(19-21-10-5-3-6-11-21)20-22-12-7-4-8-13-22/h3-16H,2,17-20H2,1H3
InChIKeyRCBWAPPNXUOAIE-UHFFFAOYSA-N
XLogP5.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[3-(dibenzylamino)phenyl]oxane-2,4-dione
CID 54525296
6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
CID 54004534
N,N-dibenzyl-3-(4-fluoropiperidin-4-yl)aniline
CID 67464194
4-[3-(dibenzylamino)phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 71257969
N,N-dibenzylaniline
CID 139071697
N,N-dibenzyl-3-[3,5-bis[3-(dibenzylamino)phenyl]phenyl]aniline
CID 18716633
(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
CID 59928452
tert-butyl 4-[3-(dibenzylamino)phenyl]-4-fluoropiperidine-1-carboxylate
CID 129320067
3-[benzyl(ethyl)amino]benzaldehyde
CID 84758568
(2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
CID 59928468
(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one
CID 54707617
5-methyl-5-phenylcyclohexane-1,3-dione
CID 21286276

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione?
The IUPAC name of 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione (CID 59928499) is 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione.
What is the SMILES notation for 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione?
The canonical SMILES for 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione is CCC1(c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)CC(=O)CC(=O)O1.
What is the InChIKey of 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione?
The InChIKey is RCBWAPPNXUOAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-2-27(18-25(29)17-26(30)31-27)23-14-9-15-24(16-23)28(19-21-10-5-3-6-11-21)20-22-12-7-4-8-13-22/h3-16H,2,17-20H2,1H3.
What are the key properties of 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione?
6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione has a molecular weight of 413.52 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dibenzylamino)phenyl]-6-ethyloxane-2,4-dione is sourced from PubChem (CID 59928499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).