2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C17H25NO4 — CID 42598637

IUPAC2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)NC(C)C)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-9(2)18-16(21)17(6,22)8-7-13-12(5)14(19)10(3)11(4)15(13)20/h9,22H,7-8H2,1-6H3,(H,18,21)
InChIKeyAQKIRSQLXTWIDL-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.85
Rot. Bonds5

About 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 42598637) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID42598637
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)(O)C(=O)NC(C)C)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-9(2)18-16(21)17(6,22)8-7-13-12(5)14(19)10(3)11(4)15(13)20/h9,22H,7-8H2,1-6H3,(H,18,21)
InChIKeyAQKIRSQLXTWIDL-UHFFFAOYSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide 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-(4-Fluoropiperidin-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 42600127
2-hydroxy-N-(2-hydroxyethyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 25256726
2-(3-Hydroxy-3-methyl-4-oxo-4-(piperidin-1-yl)butyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 42598638
2-[4-(Azepan-1-yl)-3-hydroxy-3-methyl-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 42598639
N-hexyl-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 42598640
n-Tert-butyl-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 42598641
2-Hydroxy-n,n,2-trimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 42598871
N-ethyl-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 42598872
2-Hydroxy-2-methyl-n-propyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 42598874
N-(cyclopropylmethyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 42598875
2-Hydroxy-n-(3-hydroxypropyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 42598877
2-Hydroxy-n-isopentyl-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 42598878

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 42598637) is 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CCC(C)(O)C(=O)NC(C)C)=C(C)C1=O.
What is the InChIKey of 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is AQKIRSQLXTWIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-9(2)18-16(21)17(6,22)8-7-13-12(5)14(19)10(3)11(4)15(13)20/h9,22H,7-8H2,1-6H3,(H,18,21).
What are the key properties of 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 307.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-propan-2-yl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 42598637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).