(5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one

C20H28N2O3 — CID 5369776

IUPAC(5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one
SMILESCN1C(=O)/C(=C\CC(C)(C)O)N(C(=O)c2ccccc2)C1C(C)(C)C
InChIInChI=1S/C20H28N2O3/c1-19(2,3)18-21(6)17(24)15(12-13-20(4,5)25)22(18)16(23)14-10-8-7-9-11-14/h7-12,18,25H,13H2,1-6H3/b15-12+
InChIKeyIMRMCRXDIPAEDE-NTCAYCPXSA-N
MW344.45 g/mol
LogP3.02
Rot. Bonds3

About (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one

(5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one (PubChem CID 5369776) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one
PubChem CID5369776
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one
SMILESCN1C(=O)/C(=C\CC(C)(C)O)N(C(=O)c2ccccc2)C1C(C)(C)C
InChIInChI=1S/C20H28N2O3/c1-19(2,3)18-21(6)17(24)15(12-13-20(4,5)25)22(18)16(23)14-10-8-7-9-11-14/h7-12,18,25H,13H2,1-6H3/b15-12+
InChIKeyIMRMCRXDIPAEDE-NTCAYCPXSA-N
XLogP3.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-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

3-benzoyl-1-benzyl-2-tert-butylimidazolidin-4-one
CID 570264
(2S,5R)-1-benzoyl-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
CID 91703996
2-[(2R,4R)-3-benzoyl-2-tert-butyl-1,4-dimethyl-5-oxoimidazolidin-4-yl]acetic acid
CID 134916919
1-benzoyl-2-tert-butyl-3-methyl-5-propan-2-ylimidazolidin-4-one
CID 13491013
1-benzoyl-2-tert-butyl-3-methyl-5-(2-methylsulfanylethyl)imidazolidin-4-one
CID 571299
(4S)-3-benzoyl-4-tert-butyl-1,3-oxazolidin-2-one
CID 10988617
(4-tert-butyl-2-sulfanylidene-1,3-thiazolidin-3-yl)-phenylmethanone
CID 10707814
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
(2S,4R)-3-benzoyl-2-tert-butyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 15172348
(2S)-1-benzoyl-3-methyl-2-phenyl-1,3-diazinan-4-one
CID 101008763
2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
CID 165341170
(4S,5S)-1,3-dibenzoyl-4,5-bis(ethenyl)imidazolidin-2-one
CID 134942845

Frequently Asked Questions

What is the IUPAC name of (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one?
The IUPAC name of (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one (CID 5369776) is (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one.
What is the SMILES notation for (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one?
The canonical SMILES for (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one is CN1C(=O)/C(=C\CC(C)(C)O)N(C(=O)c2ccccc2)C1C(C)(C)C.
What is the InChIKey of (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one?
The InChIKey is IMRMCRXDIPAEDE-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2,3)18-21(6)17(24)15(12-13-20(4,5)25)22(18)16(23)14-10-8-7-9-11-14/h7-12,18,25H,13H2,1-6H3/b15-12+.
What are the key properties of (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one?
(5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one has a molecular weight of 344.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzoyl-2-tert-butyl-5-(3-hydroxy-3-methylbutylidene)-3-methylimidazolidin-4-one is sourced from PubChem (CID 5369776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).