6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione

C28H30N2O3 — CID 90748293

IUPAC6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCc2ccc(N)cc2)(c2ccccc2)OC1=O
InChIInChI=1S/C28H30N2O3/c1-2-19-30(24-11-7-4-8-12-24)26-25(31)20-28(33-27(26)32,22-9-5-3-6-10-22)18-17-21-13-15-23(29)16-14-21/h3-16,26H,2,17-20,29H2,1H3
InChIKeyWZPOCBCUTABNFL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.90
Rot. Bonds8

About 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione

6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione (PubChem CID 90748293) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione
PubChem CID90748293
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCc2ccc(N)cc2)(c2ccccc2)OC1=O
InChIInChI=1S/C28H30N2O3/c1-2-19-30(24-11-7-4-8-12-24)26-25(31)20-28(33-27(26)32,22-9-5-3-6-10-22)18-17-21-13-15-23(29)16-14-21/h3-16,26H,2,17-20,29H2,1H3
InChIKeyWZPOCBCUTABNFL-UHFFFAOYSA-N
XLogP4.90
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10309784
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10238232
6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione
CID 10252546
6-[4-(2-hydroxyethoxy)phenyl]-6-[2-(oxolan-3-yl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10128027
6-propan-2-yl-3-(N-propylanilino)-6-[2-(1H-pyrazol-5-yl)ethyl]oxane-2,4-dione
CID 11740690
N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide
CID 10218381
3-(3,4-dihydro-2H-quinolin-1-yl)-6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
CID 10343248
4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
CID 54682301
5-[4,6-dioxo-2-phenyl-5-(2-phenylethylsulfanyl)oxan-2-yl]pentanoic acid
CID 91895558
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
6-[2-(4-hydroxyphenyl)ethyl]-6-phenyloxane-2,4-dione
CID 54004534
4-hydroxy-2-pentyl-2-phenyl-3H-pyran-6-one
CID 54687158

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione?
The IUPAC name of 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione (CID 90748293) is 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione.
What is the SMILES notation for 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione?
The canonical SMILES for 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione is CCCN(c1ccccc1)C1C(=O)CC(CCc2ccc(N)cc2)(c2ccccc2)OC1=O.
What is the InChIKey of 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione?
The InChIKey is WZPOCBCUTABNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-19-30(24-11-7-4-8-12-24)26-25(31)20-28(33-27(26)32,22-9-5-3-6-10-22)18-17-21-13-15-23(29)16-14-21/h3-16,26H,2,17-20,29H2,1H3.
What are the key properties of 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione?
6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione has a molecular weight of 442.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-aminophenyl)ethyl]-6-phenyl-3-(N-propylanilino)oxane-2,4-dione is sourced from PubChem (CID 90748293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).