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

C15H21NO3 — CID 20745686

IUPACN,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCNC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H21NO3/c1-8-9(2)14(19)12(10(3)13(8)18)15(4,5)7-11(17)16-6/h7H2,1-6H3,(H,16,17)
InChIKeyONWFKJHTOFVATR-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.95
Rot. Bonds3

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

N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 20745686) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound NameN,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID20745686
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC NameN,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCNC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C15H21NO3/c1-8-9(2)14(19)12(10(3)13(8)18)15(4,5)7-11(17)16-6/h7H2,1-6H3,(H,16,17)
InChIKeyONWFKJHTOFVATR-UHFFFAOYSA-N
XLogP1.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 164565518
N,N,3-trimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 14415098
2-[4-hydroxy-2-methyl-4-(methylamino)butan-2-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 170263875
3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid
CID 14415092
3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide
CID 14415097
2-(4,4-dihydroxy-2-methylbutan-2-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 118286794
2-[[3-[4-[4-[2-(2-cyanobutanoyloxy)ethylamino]-2-methyl-4-oxobutan-2-yl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoyl]amino]ethyl 2-cyanobutanoate
CID 118193829
3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-N-[3-[4-[3-[[3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutanoyl]amino]propylamino]butylamino]propyl]-3-methylbutanamide
CID 155461710
methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate
CID 10076270
3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
CID 57075710
3-methyl-3-(2,4,5-trimethyl-6-oxocyclohexa-1,4-dien-1-yl)butanoic acid
CID 123428227
N,N',3,3,6,6-hexamethyloctanediamide
CID 54555561

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 20745686) is N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CNC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is ONWFKJHTOFVATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-8-9(2)14(19)12(10(3)13(8)18)15(4,5)7-11(17)16-6/h7H2,1-6H3,(H,16,17).
What are the key properties of N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 263.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 20745686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).