N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide

C17H21NO3 — CID 107578185

IUPACN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide
SMILESCc1cc(C#CCCO)cc(NC(=O)CC2CCCO2)c1
InChIInChI=1S/C17H21NO3/c1-13-9-14(5-2-3-7-19)11-15(10-13)18-17(20)12-16-6-4-8-21-16/h9-11,16,19H,3-4,6-8,12H2,1H3,(H,18,20)
InChIKeyJDDHITUEZHZVGL-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.24
Rot. Bonds4

About N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide

N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide (PubChem CID 107578185) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide
PubChem CID107578185
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide
SMILESCc1cc(C#CCCO)cc(NC(=O)CC2CCCO2)c1
InChIInChI=1S/C17H21NO3/c1-13-9-14(5-2-3-7-19)11-15(10-13)18-17(20)12-16-6-4-8-21-16/h9-11,16,19H,3-4,6-8,12H2,1H3,(H,18,20)
InChIKeyJDDHITUEZHZVGL-UHFFFAOYSA-N
XLogP2.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209277
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxolane-2-carboxamide
CID 107577719
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-(oxolan-2-yl)acetamide
CID 65160059
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 107578294
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 107578159
2-(oxan-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 110419575
N-(2,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209144
3,5-dimethyl-2-[[2-(oxolan-2-yl)acetyl]amino]benzoic acid
CID 65156897
N-(3-methyl-4-sulfamoylphenyl)-2-(oxolan-2-yl)acetamide
CID 65155493
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-(oxolan-2-yl)acetamide
CID 65160649
4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
CID 60817167

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide (CID 107578185) is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide is Cc1cc(C#CCCO)cc(NC(=O)CC2CCCO2)c1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide?
The InChIKey is JDDHITUEZHZVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-9-14(5-2-3-7-19)11-15(10-13)18-17(20)12-16-6-4-8-21-16/h9-11,16,19H,3-4,6-8,12H2,1H3,(H,18,20).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide?
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide has a molecular weight of 287.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-(oxolan-2-yl)acetamide is sourced from PubChem (CID 107578185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).