N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide

C16H19NO4 — CID 82747691

IUPACN-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide
SMILESCc1ccc(C#CCCO)c(NC(=O)C2COCCO2)c1
InChIInChI=1S/C16H19NO4/c1-12-5-6-13(4-2-3-7-18)14(10-12)17-16(19)15-11-20-8-9-21-15/h5-6,10,15,18H,3,7-9,11H2,1H3,(H,17,19)
InChIKeySTFWCPXSQRVIIU-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.08
Rot. Bonds3

About N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide

N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide (PubChem CID 82747691) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide
PubChem CID82747691
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC NameN-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide
SMILESCc1ccc(C#CCCO)c(NC(=O)C2COCCO2)c1
InChIInChI=1S/C16H19NO4/c1-12-5-6-13(4-2-3-7-18)14(10-12)17-16(19)15-11-20-8-9-21-15/h5-6,10,15,18H,3,7-9,11H2,1H3,(H,17,19)
InChIKeySTFWCPXSQRVIIU-UHFFFAOYSA-N
XLogP1.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]oxolane-3-carboxamide
CID 82766198
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]cyclopropanecarboxamide
CID 82767048
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide
CID 62214635
N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide
CID 62805457
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide
CID 82766265
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]oxolane-2-carboxamide
CID 81264318
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
CID 81270841
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclobutanecarboxamide
CID 82767269
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 82746553
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826639
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]pyridine-2-carboxamide
CID 82747563

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide (CID 82747691) is N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide is Cc1ccc(C#CCCO)c(NC(=O)C2COCCO2)c1.
What is the InChIKey of N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is STFWCPXSQRVIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-5-6-13(4-2-3-7-18)14(10-12)17-16(19)15-11-20-8-9-21-15/h5-6,10,15,18H,3,7-9,11H2,1H3,(H,17,19).
What are the key properties of N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide?
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 289.33 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 82747691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).