N-benzyl-5,5-dimethyl-2,4-dioxohexanamide

C15H19NO3 — CID 15445664

IUPACN-benzyl-5,5-dimethyl-2,4-dioxohexanamide
SMILESCC(C)(C)C(=O)CC(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)13(18)9-12(17)14(19)16-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,19)
InChIKeyZFQWIQUXWZLCEO-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.88
Rot. Bonds5

About N-benzyl-5,5-dimethyl-2,4-dioxohexanamide

N-benzyl-5,5-dimethyl-2,4-dioxohexanamide (PubChem CID 15445664) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-benzyl-5,5-dimethyl-2,4-dioxohexanamide.

Molecular Properties

Compound NameN-benzyl-5,5-dimethyl-2,4-dioxohexanamide
PubChem CID15445664
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC NameN-benzyl-5,5-dimethyl-2,4-dioxohexanamide
SMILESCC(C)(C)C(=O)CC(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)13(18)9-12(17)14(19)16-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,19)
InChIKeyZFQWIQUXWZLCEO-UHFFFAOYSA-N
XLogP1.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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N-benzyl-N'-(2-cyclopropyl-2-hydroxypropyl)oxamide
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CID 6401232
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CID 6593599
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5,5-dimethyl-2,4-dioxohexanamide?
The IUPAC name of N-benzyl-5,5-dimethyl-2,4-dioxohexanamide (CID 15445664) is N-benzyl-5,5-dimethyl-2,4-dioxohexanamide.
What is the SMILES notation for N-benzyl-5,5-dimethyl-2,4-dioxohexanamide?
The canonical SMILES for N-benzyl-5,5-dimethyl-2,4-dioxohexanamide is CC(C)(C)C(=O)CC(=O)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-5,5-dimethyl-2,4-dioxohexanamide?
The InChIKey is ZFQWIQUXWZLCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)13(18)9-12(17)14(19)16-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,19).
What are the key properties of N-benzyl-5,5-dimethyl-2,4-dioxohexanamide?
N-benzyl-5,5-dimethyl-2,4-dioxohexanamide has a molecular weight of 261.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5,5-dimethyl-2,4-dioxohexanamide is sourced from PubChem (CID 15445664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).