N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide

C16H19NO3 — CID 71403746

IUPACN-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide
SMILESCC=CC(=O)N(c1c(C)cccc1C)C1CCOC1=O
InChIInChI=1S/C16H19NO3/c1-4-6-14(18)17(13-9-10-20-16(13)19)15-11(2)7-5-8-12(15)3/h4-8,13H,9-10H2,1-3H3
InChIKeyXHZCXMZMIZXUDX-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.53
Rot. Bonds3

About N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide

N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide (PubChem CID 71403746) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide
PubChem CID71403746
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC NameN-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide
SMILESCC=CC(=O)N(c1c(C)cccc1C)C1CCOC1=O
InChIInChI=1S/C16H19NO3/c1-4-6-14(18)17(13-9-10-20-16(13)19)15-11(2)7-5-8-12(15)3/h4-8,13H,9-10H2,1-3H3
InChIKeyXHZCXMZMIZXUDX-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,6-dimethyl-N-(2-oxooxolan-3-yl)anilino)-2-oxoethyl] acetate
CID 12796014
N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)-2-phenylethanethioamide
CID 152689807
N-(4-methylphenyl)-N-(2-oxooxolan-3-yl)cyclopropanecarboxamide
CID 151987283
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67072850
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide;N-[2-(disulfidomethylamino)ethyl]carbamodithioate;manganese(2+)
CID 3036788
[2-oxo-2-(2,3,6-trimethyl-N-(2-oxooxolan-3-yl)anilino)ethyl] acetate
CID 13118641
N-(3-chloro-2,6-dimethylphenyl)-2-ethoxy-N-(2-oxooxolan-3-yl)acetamide
CID 12836731
N-methyl-2-(3-methylphenyl)-N-[(3S)-2-oxooxolan-3-yl]acetamide
CID 146504800
2-chloro-N-(2-oxooxolan-3-yl)-N-phenylcyclopropane-1-carboxamide
CID 19800035
3-(dimethylamino)oxolan-2-one
CID 22088506
[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
CID 7815401
3-[bis(trimethylsilyl)amino]oxolan-2-one
CID 140663774

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide (CID 71403746) is N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide is CC=CC(=O)N(c1c(C)cccc1C)C1CCOC1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide?
The InChIKey is XHZCXMZMIZXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-6-14(18)17(13-9-10-20-16(13)19)15-11(2)7-5-8-12(15)3/h4-8,13H,9-10H2,1-3H3.
What are the key properties of N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide?
N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide has a molecular weight of 273.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)but-2-enamide is sourced from PubChem (CID 71403746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).