2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione

C18H21NO2 — CID 127049798

IUPAC2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C=C(NCCc2ccccc2)C1=O
InChIInChI=1S/C18H21NO2/c1-18(2,3)15-11-14(20)12-16(17(15)21)19-10-9-13-7-5-4-6-8-13/h4-8,11-12,19H,9-10H2,1-3H3
InChIKeyFFLDRUXBVWGOQW-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.83
Rot. Bonds4

About 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione

2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 127049798) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID127049798
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C=C(NCCc2ccccc2)C1=O
InChIInChI=1S/C18H21NO2/c1-18(2,3)15-11-14(20)12-16(17(15)21)19-10-9-13-7-5-4-6-8-13/h4-8,11-12,19H,9-10H2,1-3H3
InChIKeyFFLDRUXBVWGOQW-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione (CID 127049798) is 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C=C(NCCc2ccccc2)C1=O.
What is the InChIKey of 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FFLDRUXBVWGOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(2,3)15-11-14(20)12-16(17(15)21)19-10-9-13-7-5-4-6-8-13/h4-8,11-12,19H,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 283.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-phenylethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 127049798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).