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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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).