3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide

C14H19NO2 — CID 115176374

IUPAC3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide
SMILESCC(=O)CC(=O)NCc1c(C)cc(C)cc1C
InChIInChI=1S/C14H19NO2/c1-9-5-10(2)13(11(3)6-9)8-15-14(17)7-12(4)16/h5-6H,7-8H2,1-4H3,(H,15,17)
InChIKeyCYICIVGXVSMKSK-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.21
Rot. Bonds4

About 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide

3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide (PubChem CID 115176374) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide
PubChem CID115176374
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide
SMILESCC(=O)CC(=O)NCc1c(C)cc(C)cc1C
InChIInChI=1S/C14H19NO2/c1-9-5-10(2)13(11(3)6-9)8-15-14(17)7-12(4)16/h5-6H,7-8H2,1-4H3,(H,15,17)
InChIKeyCYICIVGXVSMKSK-UHFFFAOYSA-N
XLogP2.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2,4,6-trimethylphenyl)methyl]acetamide
CID 82126466
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074
3-hydroxy-N-[(2,4,6-trimethylphenyl)methyl]propanamide
CID 115139004
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
2-amino-2-methyl-N-[(2,4,6-trimethylphenyl)methyl]propanamide
CID 83540532
2-(2-methoxyethylamino)-N-[(2,4,6-trimethylphenyl)methyl]acetamide;hydrochloride
CID 119716132
N-[(2,4,6-trimethylphenyl)methyl]azetidine-3-carboxamide
CID 115158841
3-hydroxy-N-[(2-methoxy-4,6-dimethylphenyl)methyl]propanamide
CID 115139063
2-(hydroxymethyl)-3-methyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 115187295
N-[(5-bromo-2-methylphenyl)methyl]-3-oxobutanamide
CID 115176428
2-[(2,4,6-trimethylphenyl)methylamino]acetic acid
CID 43135215
N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide
CID 110788028

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide?
The IUPAC name of 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide (CID 115176374) is 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide.
What is the SMILES notation for 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide?
The canonical SMILES for 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide is CC(=O)CC(=O)NCc1c(C)cc(C)cc1C.
What is the InChIKey of 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide?
The InChIKey is CYICIVGXVSMKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-5-10(2)13(11(3)6-9)8-15-14(17)7-12(4)16/h5-6H,7-8H2,1-4H3,(H,15,17).
What are the key properties of 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide?
3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide has a molecular weight of 233.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide is sourced from PubChem (CID 115176374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).