N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C17H18N2O4 — CID 18713381

IUPACN-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC#CC(=O)c1c(C)cc(N2CC(CNC(C)=O)OC2=O)cc1C
InChIInChI=1S/C17H18N2O4/c1-5-15(21)16-10(2)6-13(7-11(16)3)19-9-14(23-17(19)22)8-18-12(4)20/h1,6-7,14H,8-9H2,2-4H3,(H,18,20)
InChIKeyMLPUMSPLBILYFI-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.58
Rot. Bonds4

About N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 18713381) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID18713381
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESC#CC(=O)c1c(C)cc(N2CC(CNC(C)=O)OC2=O)cc1C
InChIInChI=1S/C17H18N2O4/c1-5-15(21)16-10(2)6-13(7-11(16)3)19-9-14(23-17(19)22)8-18-12(4)20/h1,6-7,14H,8-9H2,2-4H3,(H,18,20)
InChIKeyMLPUMSPLBILYFI-UHFFFAOYSA-N
XLogP1.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-(1-hydroxyprop-2-ynyl)-3,5-dimethylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18713384
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[3-[4-(1H-imidazole-5-carbonyl)-3,5-dimethylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18713383
N-[[(5S)-3-[3,5-dimethyl-4-(3-methylazetidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54057134
but-2-yne;ethane;N-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90796180
N-[[(5S)-3-[3,5-difluoro-4-[(1S,5R)-3-hydroxy-3-thioniabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 153101011
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-dimethylphenyl]pyrrole-3-carboxylic acid
CID 54268401
N-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605
N-[(3-naphthalen-2-yl-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide
CID 19012489
N-[[(5S)-3-(4-amino-3-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54229929
N-[[(5S)-3-(3-hydroxy-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57061555

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 18713381) is N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is C#CC(=O)c1c(C)cc(N2CC(CNC(C)=O)OC2=O)cc1C.
What is the InChIKey of N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is MLPUMSPLBILYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-5-15(21)16-10(2)6-13(7-11(16)3)19-9-14(23-17(19)22)8-18-12(4)20/h1,6-7,14H,8-9H2,2-4H3,(H,18,20).
What are the key properties of N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 314.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-dimethyl-4-prop-2-ynoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 18713381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).