N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide

C16H21NO3 — CID 17333801

IUPACN-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide
SMILESCC(=O)C(C(C)=O)C(C)(C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO3/c1-10-6-8-13(9-7-10)15(20)17-16(4,5)14(11(2)18)12(3)19/h6-9,14H,1-5H3,(H,17,20)
InChIKeyFOZZIIBVNXVROQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.30
Rot. Bonds5

About N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide

N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide (PubChem CID 17333801) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide
PubChem CID17333801
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide
SMILESCC(=O)C(C(C)=O)C(C)(C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO3/c1-10-6-8-13(9-7-10)15(20)17-16(4,5)14(11(2)18)12(3)19/h6-9,14H,1-5H3,(H,17,20)
InChIKeyFOZZIIBVNXVROQ-UHFFFAOYSA-N
XLogP2.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trimethyl-3-[(4-methylbenzoyl)amino]butanoic acid
CID 65261439
3,3,3-trifluoro-2-methyl-2-[(4-methylbenzoyl)amino]propanoic acid
CID 79795388
2-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79792550
2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 79792554
2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid
CID 120518474
4-(2,3,4-trimethylpentan-3-ylcarbamoyl)benzoic acid
CID 24961174
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
N-tert-butyl-2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108505
(4-methylbenzoyl)carbamic acid
CID 89120559
N-(2-methylbutan-2-yl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134030230
acetic acid;4-methylbenzoic acid
CID 68925030
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide?
The IUPAC name of N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide (CID 17333801) is N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide?
The canonical SMILES for N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide is CC(=O)C(C(C)=O)C(C)(C)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide?
The InChIKey is FOZZIIBVNXVROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-6-8-13(9-7-10)15(20)17-16(4,5)14(11(2)18)12(3)19/h6-9,14H,1-5H3,(H,17,20).
What are the key properties of N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide?
N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-methyl-4-oxopentan-2-yl)-4-methylbenzamide is sourced from PubChem (CID 17333801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).