5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one

C20H21NO — CID 1239724

IUPAC5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2-c2ccccc2)C1
InChIInChI=1S/C20H21NO/c1-20(2)13-16(12-17(22)14-20)21-19-11-7-6-10-18(19)15-8-4-3-5-9-15/h3-12,21H,13-14H2,1-2H3
InChIKeyHWCBUOGHIFRXPZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP5.04
Rot. Bonds3

About 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one

5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one (PubChem CID 1239724) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one
PubChem CID1239724
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2-c2ccccc2)C1
InChIInChI=1S/C20H21NO/c1-20(2)13-16(12-17(22)14-20)21-19-11-7-6-10-18(19)15-8-4-3-5-9-15/h3-12,21H,13-14H2,1-2H3
InChIKeyHWCBUOGHIFRXPZ-UHFFFAOYSA-N
XLogP5.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one (CID 1239724) is 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccccc2-c2ccccc2)C1.
What is the InChIKey of 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one?
The InChIKey is HWCBUOGHIFRXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-20(2)13-16(12-17(22)14-20)21-19-11-7-6-10-18(19)15-8-4-3-5-9-15/h3-12,21H,13-14H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one?
5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one has a molecular weight of 291.39 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-phenylanilino)cyclohex-2-en-1-one is sourced from PubChem (CID 1239724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).