4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one

C20H27NO — CID 141114191

IUPAC4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(N)(c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H27NO/c1-18(2,3)15-12-20(21,14-10-8-7-9-11-14)13-16(17(15)22)19(4,5)6/h7-13H,21H2,1-6H3
InChIKeyALOSNESOPYXWHK-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.37
Rot. Bonds1

About 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one

4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one (PubChem CID 141114191) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one
PubChem CID141114191
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(N)(c2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H27NO/c1-18(2,3)15-12-20(21,14-10-8-7-9-11-14)13-16(17(15)22)19(4,5)6/h7-13H,21H2,1-6H3
InChIKeyALOSNESOPYXWHK-UHFFFAOYSA-N
XLogP4.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one
CID 10994331
2,6-ditert-butyl-4,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)cyclohexa-2,5-dien-1-one
CID 15269405
2,6-ditert-butyl-4-hydroxy-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
CID 10980712
copper;bis(2,6-ditert-butyl-4-[3,5-ditert-butyl-1-[(2-hydroxyphenyl)methylideneamino]-4-oxocyclohexa-2,5-dien-1-yl]-4-[(2-hydroxyphenyl)methylideneamino]cyclohexa-2,5-dien-1-one)
CID 5256078
2',6'-ditert-butylspiro[1,3-dihydroperimidine-2,4'-cyclohexa-2,5-diene]-1'-one
CID 2868939
CID 87353970
CID 87353970
3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione
CID 642463
(1S,2R)-2-benzoyl-5,7-ditert-butyl-1-[4-(trifluoromethyl)phenyl]spiro[2.5]octa-4,7-dien-6-one
CID 122370584
4-[bis(diphenylphosphoryl)methylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 15093577
2,3-ditert-butylinden-1-one
CID 134993550
2-amino-2-phenylindene-1,3-dione
CID 12652647
7,9-ditert-butyl-3-(4-ethylphenyl)-4-phenyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
CID 175697978

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one (CID 141114191) is 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(N)(c2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one?
The InChIKey is ALOSNESOPYXWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-18(2,3)15-12-20(21,14-10-8-7-9-11-14)13-16(17(15)22)19(4,5)6/h7-13H,21H2,1-6H3.
What are the key properties of 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one?
4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one has a molecular weight of 297.44 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-ditert-butyl-4-phenylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 141114191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).