2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide

C16H19NO3 — CID 81112699

IUPAC2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide
SMILESCc1ccc(C#CCO)c(C(=O)NC2CCCOC2)c1
InChIInChI=1S/C16H19NO3/c1-12-6-7-13(4-2-8-18)15(10-12)16(19)17-14-5-3-9-20-11-14/h6-7,10,14,18H,3,5,8-9,11H2,1H3,(H,17,19)
InChIKeyNSOPVLMZGQCCRZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.25
Rot. Bonds2

About 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide

2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide (PubChem CID 81112699) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide
PubChem CID81112699
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide
SMILESCc1ccc(C#CCO)c(C(=O)NC2CCCOC2)c1
InChIInChI=1S/C16H19NO3/c1-12-6-7-13(4-2-8-18)15(10-12)16(19)17-14-5-3-9-20-11-14/h6-7,10,14,18H,3,5,8-9,11H2,1H3,(H,17,19)
InChIKeyNSOPVLMZGQCCRZ-UHFFFAOYSA-N
XLogP1.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.25
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

2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
CID 81111848
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 81112587
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide
CID 82766265
N-(2-cyclopentylethyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111235
2-hydroxy-5-methyl-N-(oxolan-3-yl)benzamide
CID 80712573
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
2-(3-hydroxyprop-1-ynyl)-N-(oxan-4-yl)benzamide
CID 60815314
1-cyclohexyl-3-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]urea
CID 82750019
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 81112702
5-(4-hydroxybut-1-ynyl)-4-methyl-N-(oxan-3-yl)thiophene-2-carboxamide
CID 79990009
3-hydroxy-2-methyl-N-(oxan-3-yl)benzamide
CID 82829580
N-(2-chlorophenyl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111785

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide (CID 81112699) is 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide is Cc1ccc(C#CCO)c(C(=O)NC2CCCOC2)c1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide?
The InChIKey is NSOPVLMZGQCCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-6-7-13(4-2-8-18)15(10-12)16(19)17-14-5-3-9-20-11-14/h6-7,10,14,18H,3,5,8-9,11H2,1H3,(H,17,19).
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide?
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide has a molecular weight of 273.33 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide is sourced from PubChem (CID 81112699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).