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

C16H23NO4 — CID 67159778

IUPACN-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCCC(=O)N(C)CCO)=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-10-11(2)16(21)13(12(3)15(10)20)6-5-7-14(19)17(4)8-9-18/h18H,5-9H2,1-4H3
InChIKeyZATBVAUUBMSKDC-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.41
Rot. Bonds6

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

N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 67159778) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID67159778
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC NameN-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC1=C(C)C(=O)C(CCCC(=O)N(C)CCO)=C(C)C1=O
InChIInChI=1S/C16H23NO4/c1-10-11(2)16(21)13(12(3)15(10)20)6-5-7-14(19)17(4)8-9-18/h18H,5-9H2,1-4H3
InChIKeyZATBVAUUBMSKDC-UHFFFAOYSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
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

Cyclohexanone, 2,3-didehydro-2-butyl-3-[4-[N-acetyl-N-methylamino]butyl
CID 575038
(E)-N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide
CID 12852472
N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)butanamide
CID 44223459
N-(2-hydroxyethyl)-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 44223639
2,3,5-Trimethyl-6-(4-morpholin-4-yl-4-oxobutyl)cyclohexa-2,5-diene-1,4-dione
CID 67159741
2-[4-(4-Hydroxypiperidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67159857
N-(2-hydroxy-2-methylpropyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67160071
2-[4-(3-Hydroxyazetidin-1-yl)-4-oxobutyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67160436
N-(2-hydroxyethyl)-2,2-dimethyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 67160592
N-(2-hydroxyethyl)-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanamide
CID 90822478
N,N-bis(2-hydroxyethyl)-9,12-dioxooctadec-10-enamide
CID 173431750
3,4-Dihexadecyl-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 175131096

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 67159778) is N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(CCCC(=O)N(C)CCO)=C(C)C1=O.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is ZATBVAUUBMSKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10-11(2)16(21)13(12(3)15(10)20)6-5-7-14(19)17(4)8-9-18/h18H,5-9H2,1-4H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 293.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 67159778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).