3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide

C16H24N2O3 — CID 14415097

IUPAC3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide
SMILESCNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)N(C)C)C1=O
InChIInChI=1S/C16H24N2O3/c1-9-12(16(3,4)8-11(19)18(6)7)15(21)13(17-5)10(2)14(9)20/h17H,8H2,1-7H3
InChIKeyQUIYSFIKWXXHPA-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.45
Rot. Bonds4

About 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide

3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide (PubChem CID 14415097) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide
PubChem CID14415097
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide
SMILESCNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)N(C)C)C1=O
InChIInChI=1S/C16H24N2O3/c1-9-12(16(3,4)8-11(19)18(6)7)15(21)13(17-5)10(2)14(9)20/h17H,8H2,1-7H3
InChIKeyQUIYSFIKWXXHPA-UHFFFAOYSA-N
XLogP1.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide?
The IUPAC name of 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide (CID 14415097) is 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide.
What is the SMILES notation for 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide?
The canonical SMILES for 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide is CNC1=C(C)C(=O)C(C)=C(C(C)(C)CC(=O)N(C)C)C1=O.
What is the InChIKey of 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide?
The InChIKey is QUIYSFIKWXXHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-9-12(16(3,4)8-11(19)18(6)7)15(21)13(17-5)10(2)14(9)20/h17H,8H2,1-7H3.
What are the key properties of 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide?
3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide has a molecular weight of 292.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-(methylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]-N,N,3-trimethylbutanamide is sourced from PubChem (CID 14415097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).