3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one

C20H22N2O — CID 895503

IUPAC3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(Nc3ccccc3)cc2)C1
InChIInChI=1S/C20H22N2O/c1-20(2)13-18(12-19(23)14-20)22-17-10-8-16(9-11-17)21-15-6-4-3-5-7-15/h3-12,21-22H,13-14H2,1-2H3
InChIKeyXPDVZCSPFJQAGU-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.12
Rot. Bonds4

About 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one

3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 895503) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID895503
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(Nc3ccccc3)cc2)C1
InChIInChI=1S/C20H22N2O/c1-20(2)13-18(12-19(23)14-20)22-17-10-8-16(9-11-17)21-15-6-4-3-5-7-15/h3-12,21-22H,13-14H2,1-2H3
InChIKeyXPDVZCSPFJQAGU-UHFFFAOYSA-N
XLogP5.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-Dimethyl-3-(phenylamino)-2-cyclohexen-1-one
CID 205896
5,5-Dimethyl-3-{[3-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
CID 614722
5,5-Dimethyl-3-((4-nitrophenyl)amino)-2-cyclohexen-1-one
CID 3152085
5-Phenyl-3-(phenylamino)cyclohex-2-EN-1-one
CID 2834825
3-[(3-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 740793
2-Cyclohexen-1-one, 3-((2-fluorophenyl)amino)-5,5-dimethyl-
CID 685191
Benzonitrile, 2-((5,5-dimethyl-3-oxo-1-cyclohexen-1-yl)amino)-
CID 785088
3-[(4-Methylphenyl)amino]-5-phenylcyclohex-2-en-1-one
CID 4624884
3-[(3-Fluoro-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 723433
5,5-Dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one
CID 975395
3-((2-Aminophenyl)amino)-5,5-dimethylcyclohex-2-enone
CID 2831217
3-[(4-Fluorophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 600947

Frequently Asked Questions

What is the IUPAC name of 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one (CID 895503) is 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccc(Nc3ccccc3)cc2)C1.
What is the InChIKey of 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XPDVZCSPFJQAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-20(2)13-18(12-19(23)14-20)22-17-10-8-16(9-11-17)21-15-6-4-3-5-7-15/h3-12,21-22H,13-14H2,1-2H3.
What are the key properties of 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one?
3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 306.41 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 895503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).