2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

C24H27N3O3 — CID 135400793

About 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile

2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 135400793) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
• PubChem CID: 135400793
• Molecular Formula: C24H27N3O3
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.21
• IUPAC Name: 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
• SMILES: CC1(C)CC(=O)C(/C=N/c2ccc(NC3=C(C#N)C(=O)CC(C)(C)C3)cc2)=C(O)C1
• InChI: InChI=1S/C24H27N3O3/c1-23(2)9-19(17(13-25)20(28)10-23)27-16-7-5-15(6-8-16)26-14-18-21(29)11-24(3,4)12-22(18)30/h5-8,14,27,29H,9-12H2,1-4H3/b26-14+
• InChIKey: CIWAUCTWIGVYPN-VULFUBBASA-N
• XLogP: 5.17
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?

The IUPAC name of 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile (CID 135400793) is 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile.

What is the SMILES notation for 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?

The canonical SMILES for 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is CC1(C)CC(=O)C(/C=N/c2ccc(NC3=C(C#N)C(=O)CC(C)(C)C3)cc2)=C(O)C1.

What is the InChIKey of 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?

The InChIKey is CIWAUCTWIGVYPN-VULFUBBASA-N. The full InChI is InChI=1S/C24H27N3O3/c1-23(2)9-19(17(13-25)20(28)10-23)27-16-7-5-15(6-8-16)26-14-18-21(29)11-24(3,4)12-22(18)30/h5-8,14,27,29H,9-12H2,1-4H3/b26-14+.

What are the key properties of 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile?

2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 405.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 135400793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).