N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C17H25NO4 — CID 67160592

IUPACN-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)(C)C(=O)NCCO)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-10-11(2)15(21)13(12(3)14(10)20)6-7-17(4,5)16(22)18-8-9-19/h19H,6-9H2,1-5H3,(H,18,22)
InChIKeyOFJBMTOLIVMKJA-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.71
Rot. Bonds6

About N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 67160592) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID67160592
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC NameN-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCC(C)(C)C(=O)NCCO)=C(C)C1=O
InChIInChI=1S/C17H25NO4/c1-10-11(2)15(21)13(12(3)14(10)20)6-7-17(4,5)16(22)18-8-9-19/h19H,6-9H2,1-5H3,(H,18,22)
InChIKeyOFJBMTOLIVMKJA-UHFFFAOYSA-N
XLogP1.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.71
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'}

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Related Compounds

(2R)-N-(4-aminobutyl)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 129027211
N-[2-(3-chlorophenyl)ethyl]-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 42600625
N-(2-hydroxyethyl)-4-(2-hydroxyethylamino)oxy-2,2-dimethylbutanamide
CID 58881510
4-hydroxy-N-(3-hydroxypropyl)-2,2-dimethylbutanamide
CID 176553127
N-(2-hydroxyethyl)-2,2-dimethylpropanamide
CID 15074197
N-(2-hydroxyethyl)-2,2,4,4-tetramethyl-5-oxohexanamide
CID 166130930
2-hydroxy-N-(2-hydroxyethyl)-2-methylpropanamide
CID 21330073
2-bromo-N-(2-hydroxyethyl)-2-methylpropanamide
CID 51711451
2-chloro-N-(2-hydroxyethyl)-2-methylbutanamide
CID 134337619
2-amino-N-(2-hydroxyethyl)-2-methylpentanamide
CID 60847863
N-[3-(2,5-dioxopyrrol-1-yl)butyl]-4-hydroxy-2,2-dimethylbutanamide
CID 176989879
N-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 174228123

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 67160592) is N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CCC(C)(C)C(=O)NCCO)=C(C)C1=O.
What is the InChIKey of N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is OFJBMTOLIVMKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-10-11(2)15(21)13(12(3)14(10)20)6-7-17(4,5)16(22)18-8-9-19/h19H,6-9H2,1-5H3,(H,18,22).
What are the key properties of N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N-(2-hydroxyethyl)-2,2-dimethyl-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 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 67160592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).