3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione

C21H21NO2 — CID 92686803

IUPAC3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)c1ccc(-c2c(N[C@@H](C)c3ccccc3)c(=O)c2=O)cc1
InChIInChI=1S/C21H21NO2/c1-13(2)15-9-11-17(12-10-15)18-19(21(24)20(18)23)22-14(3)16-7-5-4-6-8-16/h4-14,22H,1-3H3/t14-/m0/s1
InChIKeyFDSSGCKORFZFPB-AWEZNQCLSA-N
MW319.40 g/mol
LogP4.25
Rot. Bonds5

About 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione

3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 92686803) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID92686803
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)c1ccc(-c2c(N[C@@H](C)c3ccccc3)c(=O)c2=O)cc1
InChIInChI=1S/C21H21NO2/c1-13(2)15-9-11-17(12-10-15)18-19(21(24)20(18)23)22-14(3)16-7-5-4-6-8-16/h4-14,22H,1-3H3/t14-/m0/s1
InChIKeyFDSSGCKORFZFPB-AWEZNQCLSA-N
XLogP4.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione (CID 92686803) is 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione is CC(C)c1ccc(-c2c(N[C@@H](C)c3ccccc3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is FDSSGCKORFZFPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO2/c1-13(2)15-9-11-17(12-10-15)18-19(21(24)20(18)23)22-14(3)16-7-5-4-6-8-16/h4-14,22H,1-3H3/t14-/m0/s1.
What are the key properties of 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione?
3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 319.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-phenylethyl]amino]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 92686803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).