2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

C19H25NO4 — CID 2835859

IUPAC2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-11(21)16-15(23)10-19(3,24)18(12(2)22)17(16)13-6-8-14(9-7-13)20(4)5/h6-9,16-18,24H,10H2,1-5H3
InChIKeyZWIFWWZXULZSPI-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.97
Rot. Bonds4

About 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 2835859) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID2835859
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
SMILESCC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H25NO4/c1-11(21)16-15(23)10-19(3,24)18(12(2)22)17(16)13-6-8-14(9-7-13)20(4)5/h6-9,16-18,24H,10H2,1-5H3
InChIKeyZWIFWWZXULZSPI-UHFFFAOYSA-N
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 2868444
Diethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2868410
Dipropan-2-yl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2881624
Diallyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4244347
2,2'-{[4-(Dimethylamino)phenyl]methylene}bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one)
CID 2871479
2-{[4-(Dimethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl}-5,5-dimethylcyclohexane-1,3-dione
CID 558323
2-{[4-(Diethylamino)phenyl](2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl}-5,5-dimethylcyclohexane-1,3-dione
CID 625005
Diethyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 386763
Dimethyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 386765
Diethyl 2-(4-(dimethylamino)phenyl)-4-hydroxy-6-oxo-4-phenyl-1,3-cyclohexanedicarboxylate
CID 386767
Dimethyl 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
CID 2868157
Bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3831691

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one (CID 2835859) is 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one is CC(=O)C1C(=O)CC(C)(O)C(C(C)=O)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is ZWIFWWZXULZSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-11(21)16-15(23)10-19(3,24)18(12(2)22)17(16)13-6-8-14(9-7-13)20(4)5/h6-9,16-18,24H,10H2,1-5H3.
What are the key properties of 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 331.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-3-[4-(dimethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 2835859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).