2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C21H22N2O2 — CID 135457773

IUPAC2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(Nc3ccccc3)cc2)=C(O)C1
InChIInChI=1S/C21H22N2O2/c1-21(2)12-19(24)18(20(25)13-21)14-22-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,14,23-24H,12-13H2,1-2H3/b22-14+
InChIKeyPPDAALVXHKRSKM-HYARGMPZSA-N
MW334.42 g/mol
LogP5.33
Rot. Bonds4

About 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135457773) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135457773
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(Nc3ccccc3)cc2)=C(O)C1
InChIInChI=1S/C21H22N2O2/c1-21(2)12-19(24)18(20(25)13-21)14-22-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,14,23-24H,12-13H2,1-2H3/b22-14+
InChIKeyPPDAALVXHKRSKM-HYARGMPZSA-N
XLogP5.33
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135457773) is 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccc(Nc3ccccc3)cc2)=C(O)C1.
What is the InChIKey of 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PPDAALVXHKRSKM-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2)12-19(24)18(20(25)13-21)14-22-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,14,23-24H,12-13H2,1-2H3/b22-14+.
What are the key properties of 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 334.42 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135457773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).