3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione

C18H15NO2 — CID 22550393

IUPAC3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(-c2ccccc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C18H15NO2/c1-12(13-8-4-2-5-9-13)19-16-15(17(20)18(16)21)14-10-6-3-7-11-14/h2-12,19H,1H3
InChIKeyOTTLBQDRDLFJTR-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.12
Rot. Bonds4

About 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione

3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 22550393) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
PubChem CID22550393
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1c(-c2ccccc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C18H15NO2/c1-12(13-8-4-2-5-9-13)19-16-15(17(20)18(16)21)14-10-6-3-7-11-14/h2-12,19H,1H3
InChIKeyOTTLBQDRDLFJTR-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 92686803
N-(1-phenylethyl)benzo[h]azulen-1-amine
CID 140974592
3-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 154184551
4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10852956
2,6-dichloro-N-(1-phenylethyl)aniline
CID 65467797
3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98298985
3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 71964875
2-phenyl-N-(1-phenylethyl)aniline
CID 43078706
3-[[(1R)-1-phenylethyl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]cyclobut-3-ene-1,2-dione
CID 25207349
3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 25207351
3-[3,5-bis(trifluoromethyl)phenyl]-4-[[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 132559763
3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 44575124

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione (CID 22550393) is 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione is CC(Nc1c(-c2ccccc2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OTTLBQDRDLFJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12(13-8-4-2-5-9-13)19-16-15(17(20)18(16)21)14-10-6-3-7-11-14/h2-12,19H,1H3.
What are the key properties of 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione?
3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 277.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22550393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).