N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide

C16H19NO3 — CID 82766265

IUPACN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide
SMILESCc1ccc(C#CCO)c(NC(=O)C2CCCOC2)c1
InChIInChI=1S/C16H19NO3/c1-12-6-7-13(4-2-8-18)15(10-12)17-16(19)14-5-3-9-20-11-14/h6-7,10,14,18H,3,5,8-9,11H2,1H3,(H,17,19)
InChIKeyUSQXDSVXRWHOLM-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.70
Rot. Bonds2

About N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide (PubChem CID 82766265) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide
PubChem CID82766265
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide
SMILESCc1ccc(C#CCO)c(NC(=O)C2CCCOC2)c1
InChIInChI=1S/C16H19NO3/c1-12-6-7-13(4-2-8-18)15(10-12)17-16(19)14-5-3-9-20-11-14/h6-7,10,14,18H,3,5,8-9,11H2,1H3,(H,17,19)
InChIKeyUSQXDSVXRWHOLM-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclobutanecarboxamide
CID 82767269
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]oxolane-3-carboxamide
CID 82766198
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 82746849
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 82766659
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030
3-cyclopentyl-N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]propanamide
CID 82746748
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide
CID 81112699
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide
CID 82747691
1-cyclohexyl-3-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]urea
CID 82750019
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
CID 63333873

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide (CID 82766265) is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide is Cc1ccc(C#CCO)c(NC(=O)C2CCCOC2)c1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide?
The InChIKey is USQXDSVXRWHOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-6-7-13(4-2-8-18)15(10-12)17-16(19)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 N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide?
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide has a molecular weight of 273.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide is sourced from PubChem (CID 82766265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).